Druggable hot spots in trypanothione reductase: novel insights and opportunities for drug discovery revealed by DRUGpy Olivia TeixeiraPedro LacerdaMarcelo Santos Castilho OriginalPaper 28 June 2021 Pages: 871 - 882
Binding affinity prediction for binary drug–target interactions using semi-supervised transfer learning Betsabeh TanooriMansoor Zolghadri JahromiEghbal G. Mansoori OriginalPaper 30 June 2021 Pages: 883 - 900
Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge Eelke B. LenselinkPieter F. W. Stouten OriginalPaper Open access 17 July 2021 Pages: 901 - 909
Energy–entropy method using multiscale cell correlation to calculate binding free energies in the SAMPL8 host–guest challenge Hafiz Saqib AliArghya ChakravortyRichard H. Henchman OriginalPaper Open access 15 July 2021 Pages: 911 - 921
Multiple linear regression models for predicting the n‑octanol/water partition coefficients in the SAMPL7 blind challenge Kenneth LopezSilvana PinheiroWilliam J. Zamora OriginalPaper 12 July 2021 Pages: 923 - 931
SAMPL7 physical property prediction from EC-RISM theory Nicolas TielkerStefan GüssregenStefan M. Kast OriginalPaper Open access 19 July 2021 Pages: 933 - 941
