1. Improving drug discovery with a hybrid deep generative model using reinforcement learning trained on a Bayesian docking approximation

   • Youjin Xiong
   • Yiqing Wang
   • Christopher J. Butch

   OriginalPaper 08 August 2023 Pages: 507 - 517

   

2. Complex peptide macrocycle optimization: combining NMR restraints with conformational analysis to guide structure-based and ligand-based design

   • Ajay N. Jain
   • Alexander C. Brueckner
   • Luciano Mueller

   Articles Open access 03 August 2023 Pages: 519 - 535

   

3. A least-squares-fitting procedure for an efficient preclinical ranking of passive transport across the blood–brain barrier endothelium

   • Christian Jorgensen
   • Evan P. Troendle
   • Martin B. Ulmschneider

   OriginalPaper Open access 12 August 2023 Pages: 537 - 549

   

4. 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 Singh
   • Jai Singh
   • Sandeep Kumar Srivastava

   OriginalPaper 05 August 2023 Pages: 551 - 563

   

5. ChemFlow_py: a flexible toolkit for docking and rescoring

   • Luca Monari
   • Katia Galentino
   • Marco Cecchini

   OriginalPaper 24 August 2023 Pages: 565 - 572