Journal of Chemical Information and Modeling This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.

[ASAP] 3D-Sensitive Encoding of Pharmacophore Features
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01623 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 10, 2023 Category: Chemistry Authors: Francois Berenger and Koji Tsuda Source Type: research

[ASAP] Activity Map and Transition Pathways of G Protein-Coupled Receptor Revealed by Machine Learning
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00032 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 10, 2023 Category: Chemistry Authors: Parisa Mollaei and Amir Barati Farimani Source Type: research

[ASAP] The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01471 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 10, 2023 Category: Chemistry Authors: Claudio N. Cavasotto and Juan I. Di Filippo Source Type: research

[ASAP] Circuit Topology Approach for the Comparative Analysis of Intrinsically Disordered Proteins
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00391 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 7, 2023 Category: Chemistry Authors: Barbara Scalvini, Vahid Sheikhhassani, Nadine van de Brug, Laurens W. H. J. Heling, Jeremy D. Schmit, and Alireza Mashaghi Source Type: research

[ASAP] BICePs v2.0: Software for Ensemble Reweighting Using Bayesian Inference of Conformational Populations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01296 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 7, 2023 Category: Chemistry Authors: Robert M. Raddi, Yunhui Ge, and Vincent A. Voelz Source Type: research

[ASAP] The Effects of N ‑Linked Glycosylation on SLC6 Transporters
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c00940 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 7, 2023 Category: Chemistry Authors: Matthew C. Chan and Diwakar Shukla Source Type: research

[ASAP] Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from < named-content content-type="genus-species" xlink:type="simple" > Penaeus monodon < /named-content > : An In Silico Study through MD Simulations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00173 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 7, 2023 Category: Chemistry Authors: Cristina Gonza ́lez-Fernández, Christoph Öhlknecht, Matthias Diem, Yerko Escalona, Eugenio Bringas, Gabriel Moncalián, Chris Oostenbrink, and Inmaculada Ortiz Source Type: research

[ASAP] DrugRep-KG: Toward Learning a Unified Latent Space for Drug Repurposing Using Knowledge Graphs
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01291 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 6, 2023 Category: Chemistry Authors: Zahra Ghorbanali, Fatemeh Zare-Mirakabad, Mohammad Akbari, Najmeh Salehi, and Ali Masoudi-Nejad Source Type: research

[ASAP] Analysis of the ERK Pathway Cysteinome for Targeted Covalent Inhibition of RAF and MEK Kinases
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00014 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 6, 2023 Category: Chemistry Authors: Aarion Romany, Ruibin Liu, Shaoqi Zhan, Joseph Clayton, and Jana Shen Source Type: research

[ASAP] Interaction Patterns of Pyrazolopyrimidines with Receptor Proteins
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01315 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 6, 2023 Category: Chemistry Authors: Meenakshi Verma, Laxmikant Trivedi, and Prema G Vasudev Source Type: research

[ASAP] Selectivity and Ranking of Tight-Binding JAK-STAT Inhibitors Using Markovian Milestoning with Voronoi Tessellations
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01589 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 6, 2023 Category: Chemistry Authors: Anupam Anand Ojha, Ambuj Srivastava, Lane William Votapka, and Rommie E. Amaro Source Type: research

[ASAP] Bridging Thermodynamics, Antimicrobial Activity, and pH Sensitivity of Cationic Membranolytic Heptapeptides –A Computational and Experimental Study
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01419 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 6, 2023 Category: Chemistry Authors: Suvankar Ghosh, Tanumoy Sarkar, Sunanda Chatterjee, and Priyadarshi Satpati Source Type: research

[ASAP] < italic > WhereWulff < /italic > : A Semiautonomous Workflow for Systematic Catalyst Surface Reactivity under Reaction Conditions
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00142 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 5, 2023 Category: Chemistry Authors: Rohan Yuri Sanspeur, Javier Heras-Domingo, John R. Kitchin, and Zachary Ulissi Source Type: research

[ASAP] Exploration of the Nucleation Pathway for Supramolecular Fibers
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.3c00049 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 5, 2023 Category: Chemistry Authors: Phu K. Tang, Prabir Khatua, Vincenzo Carnevale, and Sharon M. Loverde Source Type: research

[ASAP] Theoretical Studies and Design Strategies of Highly Efficient Two-Photon Excited Fluorescent Probes for Hydrogen Sulfide Detection through Simulation of Excited-State Dynamics
Journal of Chemical Information and ModelingDOI: 10.1021/acs.jcim.2c01642 (Source: Journal of Chemical Information and Modeling)
Source: Journal of Chemical Information and Modeling - April 5, 2023 Category: Chemistry Authors: Xue-Li Hao, Ai-Min Ren, and Liang Zhou Source Type: research