Improving the binding affinity estimations of protein–ligand complexes using machine-learning facilitated force field method Anjali SoniRuchika BhatB. Jayaram OriginalPaper 17 March 2020 Pages: 817 - 830
Large-scale evaluation of cytochrome P450 2C9 mediated drug interaction potential with machine learning-based consensus modeling Anita RáczGyörgy M. Keserű OriginalPaper Open access 27 March 2020 Pages: 831 - 839
TargetCPP: accurate prediction of cell-penetrating peptides from optimized multi-scale features using gradient boost decision tree Muhammad ArifSaeed AhmadDong-Jun Yu OriginalPaper 16 March 2020 Pages: 841 - 856
Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach Yudibeth Sixto-LópezMartiniano BelloJosé Correa-Basurto OriginalPaper 16 March 2020 Pages: 857 - 878
Computational insights into the molecular mechanisms of differentiated allosteric modulation at the mu opioid receptor by structurally similar bitopic modulators Huiqun WangBethany A. ReineckeYan Zhang OriginalPaper 19 March 2020 Pages: 879 - 895
Characterization of PD-L1 binding sites by a combined FMO/GRID-DRY approach Roberto PaciottiMariangela AgamennoneLoriano Storchi OriginalPaper 17 March 2020 Pages: 897 - 914
Resveratrol as a nontoxic excipient stabilizes insulin in a bioactive hexameric form Bani Kumar PathakDebajyoti DasJayati Sengupta OriginalPaper 09 April 2020 Pages: 915 - 927