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Development of terpenoid repellents against < em > Aedes albopictus < /em > : a combined study of biological activity evaluation and computational modelling
This study holds substantial significance for the advancement of new terpenoid repellents.PMID:38323577 | DOI:10.1080/1062936X.2024.2306327 (Source: SAR and QSAR in Environmental Research)
Source: SAR and QSAR in Environmental Research - February 7, 2024 Category: Environmental Health Authors: J Wang X Feng W Yuan J Zhang S Zhu L Xu H Li J Song X Rao S Liao Z Wang H Si Source Type: research

Correction
SAR QSAR Environ Res. 2024 Feb;35(2):181-182. doi: 10.1080/1062936X.2024.2312758. Epub 2024 Feb 6.NO ABSTRACTPMID:38317622 | DOI:10.1080/1062936X.2024.2312758 (Source: SAR and QSAR in Environmental Research)
Source: SAR and QSAR in Environmental Research - February 6, 2024 Category: Environmental Health Source Type: research

Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies
SAR QSAR Environ Res. 2024 Feb;35(2):137-155. doi: 10.1080/1062936X.2024.2309183. Epub 2024 Feb 5.ABSTRACTMost of pharmaceutical agents display several or even many biological activities. It is obvious that testing even one compound for thousands of biological activities is a practically not reasonable task. Therefore, computer-aided prediction is the method of choice for the selection of the most promising bioassays for particular compounds. Using PASS Online software, we determined the probable antimicrobial activity of the 31 steroid derivatives. Experimental testing of the antimicrobial activity of the tested compounds...
Source: SAR and QSAR in Environmental Research - February 5, 2024 Category: Environmental Health Authors: M Merlani N Nadaraia N Barbakadze L Amiranashvili M Kakhabrishvili A Petrou T Carevi ć J Glamo člija A Geronikaki Source Type: research

Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection
SAR QSAR Environ Res. 2024 Feb 5:1-16. doi: 10.1080/1062936X.2024.2311693. Online ahead of print.ABSTRACTTransfer learning is a machine learning technique that works well with chemical endpoints, with several papers confirming its efficiency. Although effective, because the choice of source/assistant tasks is non-trivial, the application of this technique is severely limited by the domain knowledge of the modeller. Considering this limitation, we developed a purely data-driven approach for source task selection that abstracts the need for domain knowledge. To achieve this, we created a supervised learning setting in which ...
Source: SAR and QSAR in Environmental Research - February 5, 2024 Category: Environmental Health Authors: L Melo L Scotti M T Scotti Source Type: research

Ligand-based virtual screening and biological evaluation of inhibitors of < em > Mycobacterium tuberculosis < /em > H37Rv
SAR QSAR Environ Res. 2024 Jan;35(1):53-69. doi: 10.1080/1062936X.2024.2304803. Epub 2024 Jan 29.ABSTRACTNovel antimycobacterial compounds are needed to expand the existing toolbox of therapeutic agents, which sometimes fail to be effective. In our study we extracted, filtered, and aggregated the diverse data on antimycobacterial activity of chemical compounds from the ChEMBL database version 24.1. These training sets were used to create the classification and regression models with PASS and GUSAR software. The IOC chemical library consisting of approximately 200,000 chemical compounds was screened using these (Q)SAR model...
Source: SAR and QSAR in Environmental Research - January 29, 2024 Category: Environmental Health Authors: P V Pogodin E G Salina V V Semenov M M Raihstat D S Druzhilovskiy D A Filimonov V V Poroikov Source Type: research

Descriptor generation from Morgan fingerprint using persistent homology
This study introduced descriptors derived from reshaped Morgan FPs using persistent homology for the predictive accuracy improvement. In the solvation free energy (FreeSolv) and water solubility (ESOL) datasets, persistent homology was found to enhance predictive accuracy compared to the use of only Morgan FPs. Notably, using the first-order persistence diagram (PD1) for descriptor generation resulted in more significant improvements than using the zeroth-order persistence diagram (PD0). Combining 4096 bits Morgan FPs with PD1-generated descriptors increased the average coefficient of determination in the Gaussian process ...
Source: SAR and QSAR in Environmental Research - January 18, 2024 Category: Environmental Health Authors: T Ehiro Source Type: research

q-RASTR modelling for prediction of diverse toxic chemicals towards < em > T. pyriformis < /em >
SAR QSAR Environ Res. 2024 Jan;35(1):11-30. doi: 10.1080/1062936X.2023.2298452. Epub 2024 Jan 29.ABSTRACTA series of diverse organic compounds impose serious detrimental effects on the health of living organisms and the environment. Determination of the structural aspects of compounds that impart toxicity and evaluation of the same is crucial before public usage. The present study aims to determine the structural characteristics of compounds for Tetrahymena pyriformis toxicity using the q-RASTR (Quantitative Read Across Structure-Toxicity Relationship) model. It was developed using RASTR and 2-D descriptors for a dataset o...
Source: SAR and QSAR in Environmental Research - January 9, 2024 Category: Environmental Health Authors: V Ghosh A Bhattacharjee A Kumar P K Ojha Source Type: research

q-RASTR modelling for prediction of diverse toxic chemicals towards < em > T. pyriformis < /em >
SAR QSAR Environ Res. 2024 Jan 9:1-20. doi: 10.1080/1062936X.2023.2298452. Online ahead of print.ABSTRACTA series of diverse organic compounds impose serious detrimental effects on the health of living organisms and the environment. Determination of the structural aspects of compounds that impart toxicity and evaluation of the same is crucial before public usage. The present study aims to determine the structural characteristics of compounds for Tetrahymena pyriformis toxicity using the q-RASTR (Quantitative Read Across Structure-Toxicity Relationship) model. It was developed using RASTR and 2-D descriptors for a dataset o...
Source: SAR and QSAR in Environmental Research - January 9, 2024 Category: Environmental Health Authors: V Ghosh A Bhattacharjee A Kumar P K Ojha Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research

BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines
SAR QSAR Environ Res. 2023 Dec 19:1-9. doi: 10.1080/1062936X.2023.2289050. Online ahead of print.ABSTRACTIn silico prediction of cell line cytotoxicity considerably decreases time and financial costs during drug development of new antineoplastic agents. (Q)SAR models for the prediction of drug-like compound cytotoxicity in relation to nine breast cancer cell lines (T47D, ZR-75-1, MX1, Hs-578T, MCF7-DOX, MCF7, Bcap37, MCF7R, BT-20) were created by GUSAR software based on the data from ChEMBL database (v. 30). The separate datasets related with IC50 and IG50 values were used for the creation of (Q)SAR models for each cell li...
Source: SAR and QSAR in Environmental Research - December 19, 2023 Category: Environmental Health Authors: A A Lagunin A S Sezganova E S Muraviova A V Rudik D A Filimonov Source Type: research