Adapting the DeepSARM approach for dual-target ligand design Atsushi YoshimoriHuabin HuJürgen Bajorath Perspective Open access 13 March 2021 Pages: 587 - 600
Identification of novel EED-EZH2 PPI inhibitors using an in silico fragment mapping method Kensuke MisawaNoriyuki YamaotsuShuichi Hirono OriginalPaper 26 February 2021 Pages: 601 - 611
Development and interpretation of a QSAR model for in vitro breast cancer (MCF-7) cytotoxicity of 2-phenylacrylonitriles David T. StantonJennifer R. BakerStefan Paula OriginalPaper 04 May 2021 Pages: 613 - 628
In silico modeling of PAX8–PPARγ fusion protein in thyroid carcinoma: influence of structural perturbation by fusion on ligand-binding affinity Kaori SakaguchiYoshio OkiyamaShigenori Tanaka OriginalPaper 22 March 2021 Pages: 629 - 642
Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations Zhe HuaiHuaiyu YangZhaoxi Sun OriginalPaper 24 March 2021 Pages: 643 - 656
LINGO-DL: a text-based approach for molecular similarity searching Ammar AbdoMaude Pupin OriginalPaper 02 April 2021 Pages: 657 - 665
A replica exchange umbrella sampling (REUS) approach to predict host–guest binding free energies in SAMPL8 challenge Mahdi GhorbaniPhillip S. HudsonBernard R. Brooks OriginalPaper Open access 03 May 2021 Pages: 667 - 677
Discovery of novel IDO1 inhibitors via structure-based virtual screening and biological assays Huizhen GeLongfei MaoXiaojun Yao OriginalPaper 27 April 2021 Pages: 679 - 694