Integrated data-driven and experimental approaches to accelerate lead optimization targeting SARS-CoV-2 main protease Rohith Anand VarikotiKatherine J. SchultzNeeraj Kumar OriginalPaper 14 June 2023 Pages: 339 - 355
OFraMP: a fragment-based tool to facilitate the parametrization of large molecules Martin StroetBertrand CaronGunnar W. Klau OriginalPaper Open access 13 June 2023 Pages: 357 - 371
Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES Esben Jannik BjerrumChristian MargreitterRaquel López-Ríos de Castro OriginalPaper 17 June 2023 Pages: 373 - 394
COSMO-RS blind prediction of distribution coefficients and aqueous pKa values from the SAMPL8 challenge Michael DiedenhofenFrank EckertSelman Terzi OriginalPaper 27 June 2023 Pages: 395 - 405