Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions Raquel Rodríguez-PérezJürgen Bajorath OriginalPaper Open access 02 May 2020 Pages: 1013 - 1026
Benchmarking GPCR homology model template selection in combination with de novo loop generation Gregory L. SzwabowskiPaige N. CastlemanAbby L. Parrill OriginalPaper 31 July 2020 Pages: 1027 - 1044
Distinct binding of cetirizine enantiomers to human serum albumin and the human histamine receptor H1 Almudena PeronaM. Piedad RosFederico Gago OriginalPaper 23 June 2020 Pages: 1045 - 1062
Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles Isaias LansKaren Palacio-RodríguezPilar Cossio OriginalPaper Open access 12 July 2020 Pages: 1063 - 1077
An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme José L. BorioniValeria CavallaroManuela E. García OriginalPaper 07 July 2020 Pages: 1079 - 1090
Novel phosphatidylinositol 4-kinases III beta (PI4KIIIβ) inhibitors discovered by virtual screening using free energy models Natalie M. ColodetteLucas S. FrancoEliezer J. Barreiro OriginalPaper 30 June 2020 Pages: 1091 - 1103
Meta-iPVP: a sequence-based meta-predictor for improving the prediction of phage virion proteins using effective feature representation Phasit CharoenkwanChanin NantasenamatWatshara Shoombuatong OriginalPaper 16 June 2020 Pages: 1105 - 1116