Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions Mehtap IşıkAriën S. RustenburgJohn D. Chodera OriginalPaper 04 January 2021 Pages: 131 - 166
Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo Teresa Danielle BergazinIdo Y. Ben-ShalomDavid L. Mobley OriginalPaper 24 September 2020 Pages: 167 - 177
Comparing predictive ability of QSAR/QSPR models using 2D and 3D molecular representations Akinori SatoTomoyuki MiyaoKimito Funatsu OriginalPaper 04 January 2021 Pages: 179 - 193
Supervised molecular dynamics for exploring the druggability of the SARS-CoV-2 spike protein Giuseppe DeganuttiFilippo PrischiChristopher A. Reynolds OriginalPaper 26 October 2020 Pages: 195 - 207
Testing automatic methods to predict free binding energy of host–guest complexes in SAMPL7 challenge Dylan SerillonCarles BoXavier Barril OriginalPaper Open access 19 January 2021 Pages: 209 - 222
WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors Andrea ScarpinoLászló PetriGyörgy M. Keserű OriginalPaper Open access 18 January 2021 Pages: 223 - 244
QSAR and molecular docking for the search of AOX inhibitors: a rational drug discovery approach Alicia Rosell-HidalgoLuke YoungTaravat Ghafourian OriginalPaper Open access 08 December 2020 Pages: 245 - 260
Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet? Dipankar RoyDevjyoti DuttaAndriy Kovalenko OriginalPaper 04 January 2021 Pages: 261 - 269
