1. Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease

   • Rohith Anand Varikoti
   • Katherine J. Schultz
   • Neeraj Kumar

   OriginalPaper 14 June 2023 Pages: 339 - 355

   

2. OFraMP: a fragment-based tool to facilitate the parametrization of large molecules

   • Martin Stroet
   • Bertrand Caron
   • Gunnar W. Klau

   OriginalPaper Open access 13 June 2023 Pages: 357 - 371

   

3. Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES

   • Esben Jannik Bjerrum
   • Christian Margreitter
   • Raquel López-Ríos de Castro

   OriginalPaper 17 June 2023 Pages: 373 - 394

   

4. COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge

   • Michael Diedenhofen
   • Frank Eckert
   • Selman Terzi

   OriginalPaper 27 June 2023 Pages: 395 - 405