Editorial: from perfume oils to discovering and making new molecules: an international chemical biology journey.
Abstract It is well accepted and hopefully understood that a global crisis is looming on the horizon to do mainly with the decline and limitation of our current drug arsenal to fight existing and newly diagnosed diseases. An example would be the ongoing Ebola epidemic in West Africa leaving doctors unsure on how to stop this deadliest outbreak; and governments, especially in Europe and America, even more concerned about the virus and its likely possibility of making it to their shores - no arsenal is available today, unfortunately. Another one is the newly discovered single-stranded RNA species of the genus Betaco...
Source: Combinatorial Chemistry and High Throughput Screening - July 26, 2014 Category: Chemistry Authors: Djaballah H Tags: Comb Chem High Throughput Screen Source Type: research

In Silico Screening of Antifolate Based Novel Inhibitors from Brucea Mollis Wall. Ex Kurz Against Quadruple Mutant Drug Resistant PfDHFR.
Abstract Plasmodium falciparum is the most lethal form of the genus Plasmodium which causes malaria, a 'disease of antiquity'. Globally it affects the health and socio-economic development of a large population especially in Sub-Saharan Africa and Southeast Asia. The Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) is an important target of antimalarial drugs. Mutations at the active site of PfDHFR have resulted in decrease drug binding affinity of DHFR-inhibitors. In the present study we selected ten compounds of Brucea mollis Wall. Ex kurz and checked for their drug likeness using v...
Source: Combinatorial Chemistry and High Throughput Screening - July 21, 2014 Category: Chemistry Authors: Borkakoty B, Sarma K, Parida P, Prakash A, Mohapatra PK, Mahanta J Tags: Comb Chem High Throughput Screen Source Type: research

Isolation And Biological Evaluation Of Novel Tetracosahexaene Hexamethyl, An Acyclic Triterpenoids Derivatives And Antioxidant From Justicia Adhatoda.
Abstract Forty five extracts fraction of nine selected Indian medicinal plants, based on their use in traditional systems of medicine were analyzed for their antioxidant potential. All the extracts were investigated for phenol content value calculated in Gallic acid equivalents (% of GAE) and antioxidant potential. Moreover, total phenolics content (% dw equivalents to gallic acid) of all plant extracts were found in the range of 3.04 to 24.03, which correlated with antioxidant activity. The findings indicated promising antioxidant activity of crude extracts fractions of three plants (Justicia adhatoda, Capparis a...
Source: Combinatorial Chemistry and High Throughput Screening - July 7, 2014 Category: Chemistry Authors: Dhankhar S, Dhankhar S, Ruhil S, Balhara M, Malik V, Chhillar AK Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: chemical screening: thinking big with big data.
PMID: 24975138 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - July 5, 2014 Category: Chemistry Authors: Lushington GH Tags: Comb Chem High Throughput Screen Source Type: research

Editorial.
PMID: 24954861 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - June 24, 2014 Category: Chemistry Authors: Afantitis A Tags: Comb Chem High Throughput Screen Source Type: research

A 1536-Well Fluorescence Polarization Assay To Screen For Modulators Of The MUSASHI Family Of RNA-Binding Proteins.
Abstract RNA-binding proteins (RBPs) can act as stem cell modulators and oncogenic drivers, but have been largely ignored by the pharmaceutical industry as potential therapeutic targets for cancer. The MUSASHI (MSI) family has recently been demonstrated to be an attractive clinical target in the most aggressive cancers. Therefore, the discovery and development of small molecule inhibitors could provide a novel therapeutic strategy. In order to find novel compounds with MSI RNA binding inhibitory activity, we have developed a fluorescence polarization (FP) assay and optimized it for high throughput screening (HTS) ...
Source: Combinatorial Chemistry and High Throughput Screening - June 9, 2014 Category: Chemistry Authors: Minuesa G, Antczak C, Shum D, Radu C, Bhinder B, Li Y, Djaballah H, Kharas MG Tags: Comb Chem High Throughput Screen Source Type: research

A Method for Measuring Activity Difference of Phenolic and Non-Phenolic Groups through ABTS Radical Cation.
Abstract We have optimized a 2, 2`azino-bis-(3-ethyl-benzothiazoline-6-sulphonate) radical cation assay procedure to be performed in 96 well plates and evaluated the scavenging potential of phenolic and non-phenolic group of molecules with respect to control. Behaviour of molecules with ABTS radical cation has been studied and the influence of structure and concentration on the bleaching of the stable bluish green ABTS radical cation complex formation is depicted. Experimentally, it was observed that phenolic molecules showed higher reactivity with ABTS radical than non-phenolic molecules because of resonance and ...
Source: Combinatorial Chemistry and High Throughput Screening - June 5, 2014 Category: Chemistry Authors: Masood N, Luqman S Tags: Comb Chem High Throughput Screen Source Type: research

An Efficient Synthetic Method and Theoretical Calculations of Olmesartan Methyl Ether. Study of Biological Function of AT1 Antagonism.
Abstract The dissolution of the antihypertensive AT1 antagonist olmesartan in methanol generates in situ a new highly bioactive methyl ether analogue via SN1 mechanism involving an intramolecular proton transfer from carboxyl to hydroxyl group. Theoretical calculations confirmed the thermodynamic control preference of methyl ether versus the antagonistic product methyl ester. Α facile synthetic method for olmesartan methyl ether from olmesartan or olmesartan medoxomil is also described. Interestingly, the introduction of the methyl group to olmesartan did not alter its pharmacological properties. This observ...
Source: Combinatorial Chemistry and High Throughput Screening - May 29, 2014 Category: Chemistry Authors: Ntountaniotis D, Agelis G, Resvani A, Halabalaki M, Liapakis G, Spyridaki K, Grdadolnik SG, Merzel F, Kostidis S, Potamitis C, Tselios T, Matsoukas J, Skaltsounis LA, Mavromoustakos T Tags: Comb Chem High Throughput Screen Source Type: research

Ester Groups as Carriers of Antivirally Active Tricyclic Analogue of Acyclovir in Prodrugs Designing: Synthesis, Lipophilicity - Comparative Statistical Study of the Chromatographic and Theoretical Methods, Validation of the HPLC Method.
Abstract Knowledge of the lipophilicity of candidate compounds for prodrugs may predict their predetermined course/effect in the body. Acyclovir (ACV) belongs to a class of drugs with low bioavailability. Its tricyclic analogues, the derivatives of 3,9-dihydro-3-[(2-hydroxyethoxy)methyl]-9-oxo-5H-imidazo[1,2-a]purine (TACV) exhibit similar antiviral activities and are more lipophilic as compared with acyclovir itself. In the search for new antiviral prodrugs 6-(4-methoxyphenyl) tricyclic compound (6-(4-MeOPh)-TACV) was modified by esterification of a hydroxyl group in the aliphatic chain. Selected esters (acetyl, ...
Source: Combinatorial Chemistry and High Throughput Screening - May 25, 2014 Category: Chemistry Authors: Lesniewska MA, Ostrowski T, Zeidler J, Muszalska I Tags: Comb Chem High Throughput Screen Source Type: research

A Theoretical Study on the Reaction Pathways and the Mechanism of 1,3-Dipolar Cycloaddition of Vinyl Acetylene and Methyl Azide.
Abstract To synthesize a heterocyclic compound, 1,3-dipolar cycloaddition procedure is as one of the most widely practiced methods. Although it seems very simple, but, there are numerous precursors of heterocyclic molecules that have more than one positions to react with a 1, 3-dipole species. As a result, while using a precursor with more than one position for reaction, it is probable to synthesis several products with different structures. This paper studies all possible interactions of vinyl acetylene, which have tow position for reaction, with methyl azide. This reaction could lead to the emergence of any 1, 3...
Source: Combinatorial Chemistry and High Throughput Screening - May 21, 2014 Category: Chemistry Authors: Siadati SA, Mahboobifar A, Nasiri R Tags: Comb Chem High Throughput Screen Source Type: research

Chemometric Study of Retention Indices of Some Thiazolidinediones Derivatives in Two Low Polarity Stationary Phases.
Abstract Application of chemometric methods in the study of the retention indices of thirteen 5-arylidene-2,4-thiazolidinediones in two low polarity high-performance thin-layer chromatographic (HPTLC) stationary phases (RP-18 and RP-CN) and six aqueous mobile phases. Principal component analysis classified chromatographic systems into four specific groups while one system remained non-classified. Hierarchical clustering analysis enabled grouping of the chromatographic systems into three clusters, and the studied compounds into three main classes. The color map enabled more in-depth interpretation of the relationsh...
Source: Combinatorial Chemistry and High Throughput Screening - May 8, 2014 Category: Chemistry Authors: Smolinski A, Djakovic-Sekulic TL Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: Academic Screening Operations: RNAi Screening.
PMID: 24807562 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - May 1, 2014 Category: Chemistry Authors: Bhinder B, Djaballah H Tags: Comb Chem High Throughput Screen Source Type: research

The Sheffield RNAi Screening Facility (SRSF): Portfolio Growth and Technology Development.
Abstract The Sheffield RNAi Screening Facility (SRSF) (www.rnai.group.shef.ac.uk) was established in 2008 with Wellcome Trust and University of Sheffield funding, with the task to provide the first UK RNAi screening resource for academic groups interested in identifying genes required in a diverse range of biological processes using Drosophila cell culture. The SRSF has carried out a wide range of screens varying in sizes from bespoke small-scale libraries, targeting a few hundred genes, to high-throughput, genome-wide studies. The SRSF has grown and improved with a dedicated partnership of its academic customers ...
Source: Combinatorial Chemistry and High Throughput Screening - April 30, 2014 Category: Chemistry Authors: Brown S Tags: Comb Chem High Throughput Screen Source Type: research

High Throughput Screening Operations at University of Kansas.
Abstract The High Throughput Screening Laboratory at University of Kansas plays a critical role in advancing academic interest in the identification of chemical probes as tools to better understand the biological and biochemical basis of new therapeutic targets. The HTS laboratory has an open service policy and collaborates with internal and external academia as well as for-profit organizations to execute projects requiring HTS-compatible assay development and screening of chemical libraries for target validation, probe selection, hit identification and lead optimization. PMID: 24661207 [PubMed - as supplied ...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Roy A Tags: Comb Chem High Throughput Screen Source Type: research

The High Throughput Biomedicine unit at the Institute for Molecular Medicine Finland: High throughput screening meets precision medicine.
g K Abstract The High Throughput Biomedicine (HTB) unit at the Institute for Molecular Medicine Finland FIMM was established in 2010 to serve as a national and international academic screening unit providing access to state of the art instrumentation for chemical and RNAi-based high throughput screening. The initial focus of the unit was multiwell plate based chemical screening and high content microarray-based siRNA screening. However, over the first four years of operation, the unit has moved to a more flexible service platform where both chemical and siRNA screening is done at different scales primarily in mult...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Pietiäinen V, Saarela J, Schantz-Fant CV, Turunen L, Ostling P, Wennerberg K Tags: Comb Chem High Throughput Screen Source Type: research

Developing the Biomolecular Screening Facility at the EPFL into the Chemical Biology Screening Platform for Switzerland.
Abstract The Biomolecular Screening Facility (BSF) is a multidisciplinary laboratory created in 2006 at the École Polytechnique Fédérale de Lausanne (EPFL) to perform medium and high throughput screening in life sciences-related projects. The BSF was conceived and developed to meet the needs of a wide range of researchers, without privileging a particular biological discipline or therapeutic area. The facility has the necessary infrastructure, multidisciplinary expertise and flexibility to perform large screening programs using small interfering RNAs (siRNAs) and chemical collections in the ar...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Turcatti G Tags: Comb Chem High Throughput Screen Source Type: research

UCLA Molecular Screening Shared Resource: Enhancing Small Molecule Discovery with Functional Genomics and New Technology.
Abstract The Molecular Screening Shared Resource (MSSR) offers a comprehensive range of leading-edge high throughput screening (HTS) services including drug discovery, chemical and functional genomics, and novel methods for nano and environmental toxicology. The MSSR is an open access environment with investigators from UCLA as well as from the entire globe. Industrial clients are equally welcome as are non-profit entities. The MSSR is a fee for service entity and does not retain intellectual property. In conjunction with the Center for Environmental Implications of Nanotechnology, the MSSR is unique in its dedica...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Damoiseaux R Tags: Comb Chem High Throughput Screen Source Type: research

Functional genomics down under : RNAi screening in the Victorian Centre for Functional Genomics.
Abstract The Victorian Centre for Functional Genomics (VCFG) is an RNAi screening facility housed at the Peter MacCallum Cancer Centre in Melbourne, Australia. The Peter Mac is Australia's largest dedicated Cancer Research Institute, home to a team of over 520 scientists that focus on understanding the genetic risk of cancer, the molecular events regulating cancer growth and dissemination and improving detection through new diagnostic tools (www.petermac.org). Peter Mac is a well recognised technology leader and established the VCFG with a view to enabling researchers Australia and New Zealand-wide access to cutti...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Thomas D, Gould C, Handoko Y, Simpson K Tags: Comb Chem High Throughput Screen Source Type: research

UCSF Small Molecule Discovery Center: Innovation, Collaboration and Chemical Biology in the Bay Area.
Abstract The Small Molecule Discovery Center (SMDC) at the University of California, San Francisco, works collaboratively with the scientific community to solve challenging problems in chemical biology and drug discovery. The SMDC includes a high-throughput screening facility, medicinal chemistry, and research labs focused on fundamental problems in biochemistry and targeted drug delivery. Here, we outline our HTS program and provide examples of chemical tools developed through SMDC collaborations. We have an active research program in developing quantitative cell-based screens for primary cells and whole organism...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Arkin MR, Ang KK, Chen S, Davis J, Merron C, Tang Y, Wilson CG, Renslo AR Tags: Comb Chem High Throughput Screen Source Type: research

Strategic siRNA Screening Approaches to Target Cancer at the Cancer Research UK Beatson Institute.
Abstract The RNAi Screening Facility at the Cancer Research UK Beatson Institute combines siRNA genome-wide screening with drug screening coupled with High Content Imaging and fluorescence-based phenotypic assays to target multiple types of cancer. Here, we describe the infrastructure of the Facility and the approaches we utilise. We also share our experiences in running such a facility and developing and executing screening campaigns, with particular regard to high content multiparametric analysis, data management and statistical analysis. PMID: 24661213 [PubMed - as supplied by publisher] (Source: Combinato...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Shanks EJ Tags: Comb Chem High Throughput Screen Source Type: research

The Technology Development Studio of the MPI-CBG: An Open Access Cell-Based Screening Facility.
Abstract In the past decade, academic screening centers have been created in many universities worldwide. Most of these screening centers are organized as core facilities that accept projects from both within their organization and from external users in order to maximize staff and instrument usage. The Max Planck Institute of Molecular Cell Biology and Genetics in Dresden, Germany, also created such a screening facility named the Technology Development Studio (TDS). The mission of the facility was to provide cell based screening services focused on high resolution confocal imaging. The acquisition of high resolut...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Bickle M Tags: Comb Chem High Throughput Screen Source Type: research

Chemical & RNAi Screening at MSKCC: a Collaborative Platform to Discover & Repurpose Drugs to Fight Disease.
Chemical & RNAi Screening at MSKCC: a Collaborative Platform to Discover & Repurpose Drugs to Fight Disease. Comb Chem High Throughput Screen. 2014 Mar 23; Authors: Bhinder B, Antczak C, Shum D, Radu C, Mahida JP, Liu-Sullivan N, Ibanez G, Raja BS, Calder PA, Djaballah H Abstract Memorial Sloan-Kettering Cancer Center (MSKCC) has implemented the creation of a full service state-of-the-art High-throughput Screening Core Facility (HTSCF) equipped with modern robotics and custom-built screening data management resources to rapidly store and query chemical and RNAi screening data outputs. The mission o...
Source: Combinatorial Chemistry and High Throughput Screening - March 23, 2014 Category: Chemistry Authors: Bhinder B, Antczak C, Shum D, Radu C, Mahida JP, Liu-Sullivan N, Ibanez G, Raja BS, Calder PA, Djaballah H Tags: Comb Chem High Throughput Screen Source Type: research

E-Pharmacophore and Molecular Dynamics Study of Flavonols and Dihydroflavonols as Inhibitors against DiHydroOrotate DeHydrogenase.
Abstract DiHydroOrotate DeHydrogenase [huDHODH] is a therapeutic target for Rheumatoid arthritis [RA]. Leflunomide [A771726] is a widely used synthetic inhibitor against huDHODH. We suggest a method where scaffold of Leflunomide is searched against a photochemical database to find more efficient lead like compounds. A four featured E-Pharmacophore A1D4H6R7 was built based on the inhibitor A771726. This pharmacophore was validated by checking its ability to identify known highly active molecules of huDHODH by assigning higher fitness score. A reverse validation was also performed where random 4 featured Pharmacopho...
Source: Combinatorial Chemistry and High Throughput Screening - March 21, 2014 Category: Chemistry Authors: Swaminathan P, Kalva S, Saleena LM Tags: Comb Chem High Throughput Screen Source Type: research

Investigation of Novel Chemical Inhibitors of Human Lysosomal Acid Lipase: Virtual Screening and Molecular Docking Studies.
Abstract In the current study, identification of new potent small inhibitors of human lysosomal acid lipase using structure-based methods has been reported. Virtual Screening (VS), compounds from literature and molecular docking studies were employed to find the suitable inhibitors against lysosomal acid lipase (LAL). Specifically for this study a homology model of LipA enzyme was generated based on the structure of dog gastric lipase. As a result of structure-based virtual screening 28 inhibitors were identified from ZINC database. Rest of the inhibitors were selected from literature. Among the studied 65 inhibit...
Source: Combinatorial Chemistry and High Throughput Screening - March 13, 2014 Category: Chemistry Authors: Azam SS, Abbasi SW, Tahir S Tags: Comb Chem High Throughput Screen Source Type: research

Synthesis and Biological Evaluation of Novel N' (4-Aryloxybenzylidene)-1H-Benzimidazole-2 Carbohydrazide Derivatives as Anti-Tubercular Agents.
Abstract A series of structurally novel, (E)-N'-(4-aryloxybenzylidene)-1H-benzimidazole-2-carbohydrazide derivatives were synthesized by molecular hybridization technique. All these compounds were evaluated against Mycobacterium tuberculosis H37Rv strains using Resazurin microtiter assay (REMA) method. These compounds showed good antituberculosis activity with minimum inhibitory concentration (MIC) value in the range of 1.5-25 µg/mL. PMID: 24625232 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - March 13, 2014 Category: Chemistry Authors: Siddiki AA, Bairwa VK, Telvekar VN Tags: Comb Chem High Throughput Screen Source Type: research

High Throughput Screening of Perfumery Raw Materials for Antimicrobial Properties.
Abstract A microdilution protocol was developed and automated using a liquid handling station, allowing the determination of minimum inhibitory concentrations (MIC) of hydrophobic raw materials commonly used in the perfume industry (essential oils and synthetic chemicals). Tests were performed in 96-well microtiter plates against standard bacterial test strains and skin isolates involved in underarm malodor. The comparison with data previously reported in the literature indicated that the protocol was suitable, yielding MIC values that were in general agreement with those derived from manual test methods. For the ...
Source: Combinatorial Chemistry and High Throughput Screening - March 13, 2014 Category: Chemistry Authors: Rey S, Anziani P, Seyfried M Tags: Comb Chem High Throughput Screen Source Type: research

A Convenient Synthesis of 2-Imino-1,3-Thiazine-4-One Derivatives from the Reaction of Primary Amines and Phenyl Isothiocyanate in the Presence of Acryloyl Chloride.
Abstract An efficient, one-pot and three-component synthesis of biologically important heterocyclic compounds is described from the reaction of primary amines and phenyl isothiocyanate in the presence of acryloyl chloride at room temperature without need to use of any catalyst. PMID: 24628280 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - March 13, 2014 Category: Chemistry Authors: Zolali A, Nasiri F, Omid-Niakan S Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: academic screening operations: small molecule screening.
PMID: 24635010 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - March 1, 2014 Category: Chemistry Authors: Bhinder B, Djaballah H Tags: Comb Chem High Throughput Screen Source Type: research

Ann and Bayesian Classification Models for Virtual Screening of Endocrine-Disrupting Chemicals.
In this study, four classification models(Bayesian Categorization Model with molecular fingerprints or molecular descriptors as an input and Neural Classification Models with and without Bayesian regularization) were used. Evaluation of these binomial classification methods indicated that the Bayesian method (Bayesian QSAR) works as an excellent method for prediction with fingerprints used as input. In the case of the multilayer perceptron with molecular descriptors as inputs, changing the training mode by introducing a Bayesian regularization algorithm significantly improved ANNs' predictive power. Our goal was to test tw...
Source: Combinatorial Chemistry and High Throughput Screening - February 18, 2014 Category: Chemistry Authors: Nowicki P, Klos J, Kokot Z Tags: Comb Chem High Throughput Screen Source Type: research

Label-Free Cell Phenotypic Drug Discovery.
Abstract Phenotypic screen holds great potential in the discovery of new small molecule probes and drugs, as it permits interrogating small molecules with native targets and pathways in model organisms and disease relevant cells. In the past years, label-free cell phenotypic profiling has been emerging an alternative for drug discovery. This paper provides the rational for phenotypic screens, discusses the basics of label-free cell phenotypic profiling technologies, and provides some guidelines as to how to use these techniques to facilitate drug discovery. PMID: 24517833 [PubMed - as supplied by publisher] (...
Source: Combinatorial Chemistry and High Throughput Screening - February 10, 2014 Category: Chemistry Authors: Fang Y Tags: Comb Chem High Throughput Screen Source Type: research

Biologically Active Ligands for Yersiniaouter Protein H: Feature Based Pharmacophore Screening, Docking and Molecular Dynamics Studies.
In this study, we have selected 60 biologically active inhibitors of YopH to perform Ligand based pharmacophore study to elucidate the important structural features responsible for biological activity. Pharmacophore model demonstrated the importance of two acceptors, one hydrophobic and two aromatic features toward the biological activity. Based on these features, different databases were screened to identify novel compounds and these ligands were subjected for docking, ADME properties and Binding energy. Post docking validation was performed using molecular dynamics simulation for selected ligands to calculate the Root Me...
Source: Combinatorial Chemistry and High Throughput Screening - February 10, 2014 Category: Chemistry Authors: Tamilvanan T, Hopper W Tags: Comb Chem High Throughput Screen Source Type: research

Structure-Based Modeling of Dye-Fiber Affinity with SOM-4D-QSAR Paradigm: Application to Set of Anthraquinone Derivatives.
Abstract A comparative structure-affinity study of anthraquinone dyes adsorption on cellulose fibre is presented in this paper. We used receptor-dependent 4D-QSAR methods based on grid and neural (SOM) methodology coupled with IVE-PLS procedure. The applied RD 4D-QSAR approach focuses mainly on the ability of mapping dye properties to verify the concept of tinctophore in dye chemistry. Moreover, the stochastic SMV procedure to investigate the predictive ability of the method for a large population of 4D-QSAR models was employed. The obtained findings were compared with the previously published RI 3D/4D-QSAR models...
Source: Combinatorial Chemistry and High Throughput Screening - February 5, 2014 Category: Chemistry Authors: Bak A, Wyszomirski M, Magdziarz T, Smolinski A, Polanski J Tags: Comb Chem High Throughput Screen Source Type: research

Editorial: the new pharmacognosy.
PMID: 24456174 [PubMed - in process] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - January 27, 2014 Category: Chemistry Authors: Patwardhan B Tags: Comb Chem High Throughput Screen Source Type: research

"Old Friends in New Guise": Exploiting Privileged Structures for Scaffold Re-evolution/Refining.
"Old Friends in New Guise": Exploiting Privileged Structures for Scaffold Re-evolution/Refining. Comb Chem High Throughput Screen. 2014 Jan 21; Authors: Song Y, Chen W, Kang D, Zhan P, Liu X Abstract The attempts to increase novel drug productivity through creative discovery technologies have fallen short of producing the satisfactory results. For these reasons, evolved from the concept of drug repositioning, "privileged structure"-guided scaffold re-evolution/refining is a primary strategy to identify structurally novel chemotypes by modifying the central core structure and the side-ch...
Source: Combinatorial Chemistry and High Throughput Screening - January 21, 2014 Category: Chemistry Authors: Song Y, Chen W, Kang D, Zhan P, Liu X Tags: Comb Chem High Throughput Screen Source Type: research

Theoretical Studies on Binding and Specificity Mechanisms of Farnesyltransferase (FTase) and Geranylgeranyl transferase type-I (GGTase-I) Inhibitors by Molecular Modeling.
Abstract Farnesyltransferase (FTase) and geranylgeranyltransferase type-I (GGTase-I) are two members of protein prenyltransferases, and they play critical roles in lipid post-translational modifications. Potent inhibitors of FTase and GGTase-I have been confirmed to show favorable influence on the therapies of various diseases, such as cancers, malaria and Toxoplasmosis. However, designing highly specific inhibitors toward FTase or GGTase-I without influencing their binding affinity remains a big challenge. In this work, molecular simulation approaches were employed to study the bindings of two highly selective in...
Source: Combinatorial Chemistry and High Throughput Screening - January 20, 2014 Category: Chemistry Authors: Zhou S Tags: Comb Chem High Throughput Screen Source Type: research

Computer Applications Making Rapid Advances in High Throughput Microbial Proteomics (HTMP).
Abstract The last few decades have seen the rise of widely-available proteomics tools. From new data acquisition devices, such as MALDI-MS and 2DE to new database searching softwares, these new products have paved the way for high throughput microbial proteomics (HTMP). These tools are enabling researchers to gain new insights into microbial metabolism, and are opening up new fields of study, such as protein-protein interactions (interactomics) and drug discovery. Computer software is a key part of these emerging fields. This current review considers: 1) software tools for identifying the proteome, such as MASCOT ...
Source: Combinatorial Chemistry and High Throughput Screening - January 16, 2014 Category: Chemistry Authors: Anandkumar B, Haga SW, Wu HF Tags: Comb Chem High Throughput Screen Source Type: research

Comparative analysis of RNAi screening technologies at genome-scale reveals an inherent processing inefficiency of the plasmid-based shRNA hairpin.
Abstract RNAi screening in combination with the genome-sequencing projects would constitute the Holy Grail of modern genetics; enabling discovery and validation towards a better understanding of fundamental biology leading to novel targets to combat disease. Hit discordance at inter-screen level together with the lack of reproducibility is emerging as the technology's main pitfalls. To examine some of the underlining factors leading to such discrepancies, we reasoned that perhaps there is an inherent difference in knockdown efficiency of the various RNAi technologies. For this purpose, we utilized the two most pop...
Source: Combinatorial Chemistry and High Throughput Screening - January 16, 2014 Category: Chemistry Authors: Bhinder B, Shum D, Djaballah H Tags: Comb Chem High Throughput Screen Source Type: research

Investigations on the Antiretroviral Activity of Carbon Nanotubes using Computational Molecular Approach.
Abstract Carbon nanotubes are the interesting class of materials with wide range of applications. They have excellent physical, chemical and electrical properties. Numerous reports were made on the antiviral activities of carbon nanotubes. However the mechanism of antiviral action is still in infancy. Herein we report, our recent novel findings on the molecular interactions of carbon nanotubes with the three key target proteins of HIV using computational chemistry approach. Armchair, chiral and zigzag CNT's were modeled and used as ligands for the interaction studies. The structure of the key proteins involved in ...
Source: Combinatorial Chemistry and High Throughput Screening - January 15, 2014 Category: Chemistry Authors: Krishnaraj RN, Chandran S, Pal P, Berchmans S Tags: Comb Chem High Throughput Screen Source Type: research

Combinatorial Bead-Based Peptide Libraries Improved for Rapid and Robust Screenings.
Abstract In pursuit of utilizing combinatorial peptide libraries on beads, rapid and robust screening is one of the key steps for the success of high-throughput process. We have introduced improved structural features that greatly facilitate a MALDI-MS/MS-based sequencing, associated with easy and fast synthesis and analysis of such libraries. Whilst commonly used MS-based analysis involves in sophisticated procedures such as ladder synthesis, encoding tags are not required in our MS/MS-based sequencing platform. Fragment peaks in an acquired MS/MS should be outstanding in line with correct identification of paren...
Source: Combinatorial Chemistry and High Throughput Screening - January 12, 2014 Category: Chemistry Authors: Jee JE, Ang YL, Cha J, Ang MW, Ling J, Lim J, Lee SS Tags: Comb Chem High Throughput Screen Source Type: research

The Emory Chemical Biology Discovery Center: Leveraging Academic Innovation to Advance Novel Targets through HTS and Beyond.
Abstract The Emory Chemical Biology Discovery Center (ECBDC) aims to accelerate high-throughput biology and translation of biomedical research discoveries into therapeutic targets and future medicines by providing high-throughput research platforms to scientific collaborators worldwide. ECBDC research is focused at the interface of chemistry and biology, seeking to fundamentally advance understanding of disease-related biology with its HTS/HCS platforms and chemical tools, ultimately supporting drug discovery. Established HTS/HCS capabilities, university setting, and expertise in diverse assay formats, including p...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Johns MA, Meyerkord CL, Du Y, Fu H Tags: Comb Chem High Throughput Screen Source Type: research

Collaborative Pre-competitive Preclinical Drug Discovery with Academics and Pharma/Biotech Partners at Sanford|Burnham: Infrastructure, Capabilities & Operational models.
We describe herein, a brief history of our bi-coastal Conrad Prebys Center for Chemical Genomics (Prebys Center) at the Sanford|Burnham Medical Research Institute (SBMRI), the key components of its infrastructure, core competencies of its fully integrated drug discovery expertise, best practices adopted in our day-to-day operations, and finally some of our current funding and collaboration and/or strategic alliance models for pre-competitive drug discovery with other academic/clinical partners, other governmental agencies, and with pharmaceutical and biotechnology companies. PMID: 24409951 [PubMed - as supplied by pub...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Chung TD Tags: Comb Chem High Throughput Screen Source Type: research

Small Molecule Screening at Helmholtz Zentrum München - From Biology to Molecules.
Small Molecule Screening at Helmholtz Zentrum München - From Biology to Molecules. Comb Chem High Throughput Screen. 2014 Jan 9; Authors: Schorpp K, Hadian K Abstract Within the last few years the Helmholtz Zentrum München has established several initiatives enabling the translation of basic research results into discovery of novel small molecules that affect pathomechanisms of chronic and complex diseases. Here, one of the main operations is the Assay Development and Screening Platform (ADSP) that has state-of-the-art equipment for compound screening and provides knowledge in a variety of bioche...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Schorpp K, Hadian K Tags: Comb Chem High Throughput Screen Source Type: research

The University of New Mexico Center for Molecular Discovery.
Abstract The University of New Mexico Center for Molecular Discovery (UNMCMD) is an academic research center that specializes in discovery using high throughput flow cytometry (HTFC) integrated with virtual screening, as well as knowledge mining and drug informatics. With a primary focus on identifying small molecules that can be used as chemical probes and as leads for drug discovery, it is a central core resource for research and translational activities at UNM that supports implementation and management of funded screening projects as well as "up-front" services such as consulting for project design a...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Edwards BS, Gouveia K, Oprea TI, Sklar LA Tags: Comb Chem High Throughput Screen Source Type: research

Personalized Drug Discovery: HCA Approach Optimized for Rare Diseases at Tel Aviv University.
Abstract The Cell screening facility for personalized medicine (CSFPM) at Tel Aviv University in Israel is devoted to screening small molecules libraries for finding new drugs for rare diseases using human cell based models. The main strategy of the facility is based on smartly reducing the size of the compounds collection in similarity clusters and at the same time keeping high diversity of pharmacophores. This strategy allows parallel screening of several patient derived - cells in a personalized screening approach. The tested compounds are repositioned drugs derived from collections of phase III and FDA approve...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Solmesky LJ, Weil M Tags: Comb Chem High Throughput Screen Source Type: research

A Perspective on 10-Years HTS Experience at the Walter and Eliza Hall Institute of Medical Research - Eighteen Million Assays and Counting.
The objectives were to provide access to enabling HTS technologies, such as assay design, liquid handling automation, compound libraries and expertise to promote translation of basic research in a national setting that has a relatively young biotech sector and does not have a big Pharma research presence. Ten years on and the WEHI HTS Facility has participated in over 92 collaborative projects, generated over 18 million data points, and most importantly, projects that began in the Facility have been commercialized successfully (due to strong ties with Business Development and emphasis on intellectual property management) a...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Lackovic K, Lessene G, Falk H, Leuchowius KJ, Baell J, Street I Tags: Comb Chem High Throughput Screen Source Type: research

From HTS to Phase I: The Institute for Drug Discovery and Development at the University of Minnesota.
Abstract The high-throughput screening core at the University of Minnesota is part of the Institute for Therapeutics Discovery and Development (ITDD), a comprehensive drug discovery and development center. The Institute provides scientific services to both academic and business communities and supports translational medicine via collaborations and contractual work. The ITDD is well-known for its broad range of screening capabilities and offers extensive medicinal chemistry expertise along with GMP scale-up and pre-clinical pharmacology support. PMID: 24409956 [PubMed - as supplied by publisher] (Source: Combi...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Dosa PI, Georg GI, Gurvich VJ, Hawkinson JE, Walters MA, Wong HL Tags: Comb Chem High Throughput Screen Source Type: research

The Role of HTS in Drug Discovery at the University of Michigan.
Abstract High throughput screening (HTS) is an integral part of a highly collaborative approach to drug discovery at the University of Michigan. The HTS lab is one of four core centers that provide services to identify, produce, screen and follow-up on biomedical targets for faculty. Key features of this system are: protein cloning and purification, protein crystallography, small molecule and siRNA HTS, medicinal chemistry and pharmacokinetics. Therapeutic areas that have been targeted include anti-bacterial, metabolic, neurodegenerative, cardiovascular, anti-cancer and anti-viral. The centers work in a coordinate...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Larsen MJ, Larsen SD, Fribley A, Grembecka J, Homan K, Mapp A, Haak A, Nikolovska-Coleska Z, Stuckey JA, Sun D, Sherman DH Tags: Comb Chem High Throughput Screen Source Type: research

Nature Bank and the Queensland Compound Library: Unique International Resources at the Eskitis Institute for Drug Discovery.
Abstract The Eskitis Institute for Drug Discovery is home to two unique resources, Nature Bank and the Queensland Compound Library (QCL), that differentiate it from many other academic institutes pursuing chemical biology or early phase drug discovery. Nature Bank is a comprehensive collection of plants and marine invertebrates that have been subjected to a process which aligns downstream extracts and fractions with lead- and drug-like physicochemical properties. Considerable expertise in screening natural product extracts/fractions was developed at Eskitis over the last two decades. Importantly, biodiscovery acti...
Source: Combinatorial Chemistry and High Throughput Screening - January 9, 2014 Category: Chemistry Authors: Camp D, Newman S, Pham NB, Quinn RJ Tags: Comb Chem High Throughput Screen Source Type: research

Scientific Misconduct.
PMID: 24397420 [PubMed - as supplied by publisher] (Source: Combinatorial Chemistry and High Throughput Screening)
Source: Combinatorial Chemistry and High Throughput Screening - January 8, 2014 Category: Chemistry Authors: Chaguturu R Tags: Comb Chem High Throughput Screen Source Type: research

Building a Discovery Partnership with Sarawak Biodiversity Centre: A Gateway to Access Natural Products from the Rainforests.
Abstract The Sarawak Biodiversity Centre (SBC) is a state government agency which regulates research and promotes the sustainable use of biodiversity. It has a program on documentation of traditional knowledge (TK) and is well-equipped with facilities for natural product research. SBC maintains a Natural Product Library (NPL) consisting of local plant and microbial extracts for bioprospecting. The NPL is a core discovery platform for screening of bioactive compounds by researchers through a formal agreement with clear benefit sharing obligations. SBC aims to develop partnerships with leading institutions and the i...
Source: Combinatorial Chemistry and High Throughput Screening - January 8, 2014 Category: Chemistry Authors: Yeo TC, Naming M, Manurung R Tags: Comb Chem High Throughput Screen Source Type: research