Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation Youjin XiongYiqing WangChristopher J. Butch OriginalPaper 08 August 2023 Pages: 507 - 517
Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design Ajay N. JainAlexander C. BruecknerLuciano Mueller Articles Open access 03 August 2023 Pages: 519 - 535
A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium Christian JorgensenEvan P. TroendleMartin B. Ulmschneider OriginalPaper Open access 12 August 2023 Pages: 537 - 549
Investigating the role of glycans in Omicron sub-lineages XBB.1.5 and XBB.1.16 binding to host receptor using molecular dynamics and binding free energy calculations Jaikee Kumar SinghJai SinghSandeep Kumar Srivastava OriginalPaper 05 August 2023 Pages: 551 - 563
ChemFlow_py: a flexible toolkit for docking and rescoring Luca MonariKatia GalentinoMarco Cecchini OriginalPaper 24 August 2023 Pages: 565 - 572