Fuqiang Ban

Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

Anh‐Tien Ton, Francesco Gentile, Michael Hsing et al. · Molecular Informatics · 2020 · 518 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +15

SimBoost: a read-across approach for predicting drug–target binding affinities using gradient boosting machines

Tong He, Marten Heidemeyer, Fuqiang Ban et al. · Journal of Cheminformatics · 2017 · 509 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +15

Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery

Francesco Gentile, Vibudh Agrawal, Michael Hsing et al. · ACS Central Science · 2020 · 425 citations · Full text

Pharmacy, Bioinformatics, Medicinal Chemistry +17

Crystallographic structure of wild-type SARS-CoV-2 main protease acyl-enzyme intermediate with physiological C-terminal autoprocessing site

Jaeyong Lee, L.J. Worrall, M. Vuckovic et al. · Nature Communications · 2020 · 232 citations · Full text

Life Sciences, Biochemistry, Molecular Biology +17

The Discovery of Polo-Like Kinase 4 Inhibitors: Identification of (1<i>R</i>,2<i>S</i>)-2-(3-((<i>E</i>)-4-(((<i>cis</i>)-2,6-Dimethylmorpholino)methyl)styryl)-1<i>H</i>-indazol-6-yl)-5′-methoxyspiro[cyclopropane-1,3′-indolin]-2′-one (CFI-400945) as a Potent, Orally Active Antitumor Agent

Peter B. Sampson, Yong Liu, Bryan Forrest et al. · Journal of Medicinal Chemistry · 2014 · 171 citations · Full text

Pharmacy, Medicinal Chemistry, Pharmacology +10