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Journal of Computer-Aided Molecular Design|December 31, 2024
In silico design of dehydrophenylalanine containing peptide activators of glucokinase using pharmacophore modelling, molecular dynamics and machine learning: implications in type 2 diabetesSiddharth Yadav, Swati Rana, Manish Manish, et al.Journal of Computer-Aided Molecular Design|February 6, 2025
Elucidating allosteric signal disruption in PBP2a: impact of N146K/E150K mutations on ceftaroline resistance in methicillin-resistant Staphylococcus aureusFangfang Jiao, Ran Xu, Qing Luo, et al.Journal of Computer-Aided Molecular Design|March 15, 2025
Molecular docking, dynamics simulations, and in vivo studies of gallic acid in adenine-induced chronic kidney disease: targeting KIM-1 and NGALMomita Rani Baro, Manas Das, Leena Das, et al.Journal of Computer-Aided Molecular Design|December 5, 2024
MolGraph: a Python package for the implementation of molecular graphs and graph neural networks with TensorFlow and KerasAlexander Kensert, Gert Desmet, Deirdre CabooterJournal of Computer-Aided Molecular Design|December 4, 2024
Combining crystallographic and binding affinity data towards a novel dataset of small molecule overlaysSophia M N Hönig, Torben Gutermuth, Christiane Ehrt, et al.Journal of Computer-Aided Molecular Design|August 2, 2024
Development of QSARs for cysteine-containing di- and tripeptides with antioxidant activity:influence of the cysteine positionLucas A Garro, Matias F Andrada, Esteban G Vega-Hissi, et al.Journal of Computer-Aided Molecular Design|October 25, 2023
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-stateSadra Kashef Ol Gheta, Anne Bonin, Thomas Gerlach, et al.Journal of Computer-Aided Molecular Design|April 3, 2024
Computational peptide discovery with a genetic programming approachNicolas Scalzitti, Iliya Miralavy, David E Korenchan, et al.Journal of Computer-Aided Molecular Design|August 12, 2023
A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood-brain barrier endotheliumChristian Jorgensen, Evan P Troendle, Jakob P Ulmschneider, et al.Journal of Computer-Aided Molecular Design|March 12, 2024
Molecular dynamics simulations as a guide for modulating small molecule aggregationAzam Nesabi, Jas Kalayan, Sara Al-Rawashdeh, et al.Pageof 263