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Journal of Computer-Aided Molecular Design|June 28, 2023
Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitorsWemenes José Lima Silva, Renato Ferreira de FreitasJournal of Computer-Aided Molecular Design|March 17, 2024
SpaceGrow: efficient shape-based virtual screening of billion-sized combinatorial fragment spacesSophia M N Hönig, Florian Flachsenberg, Christiane Ehrt, et al.Journal of Computer-Aided Molecular Design|February 13, 2024
Rethinking the applicability domain analysis in QSAR modelsJose R Mora, Edgar A Marquez, Noel Pérez-Pérez, et al.Journal of Computer-Aided Molecular Design|January 31, 2024
A deep neural network: mechanistic hybrid model to predict pharmacokinetics in ratFlorian Führer, Andrea Gruber, Holger Diedam, et al.Journal of Computer-Aided Molecular Design|July 27, 2023
Exploring binding positions and backbone conformations of peptide ligands of proteins with a backbone-centred statistical energy functionLu Zhang, Haiyan LiuJournal of Computer-Aided Molecular Design|August 7, 2023
Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximationYoujin Xiong, Yiqing Wang, Yisheng Wang, et al.Journal of Computer-Aided Molecular Design|July 29, 2023
PoseEdit: enhanced ligand binding mode communication by interactive 2D diagramsKonrad Diedrich, Bennet Krause, Ole Berg, et al.Journal of Computer-Aided Molecular Design|September 14, 2023
Exploring DrugCentral: from molecular structures to clinical effectsLiliana Halip, Sorin Avram, Ramona Curpan, et al.Journal of Computer-Aided Molecular Design|March 23, 2026
DFT and molecular docking-guided investigation of mixed-ligand octahedral Fe(III) and Cu(II) Schiff-base and albendazole complexes with antimicrobial potentialMai M Khalaf, Hany M Abd El-Lateef, Saad Shaaban, et al.Journal of Computer-Aided Molecular Design|June 8, 2026
Machine learning-guided drug repurposing for EGFR inhibition using scaffold-split validation, docking, and molecular dynamicsPrecious A Akinnusi, Gladys D Egunjobi, Ayomide Akinnusi, et al.Pageof 265