DeepScaffold: A Comprehensive Tool for Scaffold-Based De Novo Drug Discovery Using Deep Learning

Multistage Screening Reveals 3-Substituted Indolin-2-one Derivatives as Novel and Isoform-Selective c-Jun N-terminal Kinase 3 (JNK3) Inhibitors: Implications to Drug Discovery for Potential Treatment of Neurodegenerative Diseases

Incorporating Neural Networks into the AMOEBA Polarizable Force Field

Discovery of novel glycogen synthase kinase-3α inhibitors: Structure-based virtual screening, preliminary SAR and biological evaluation for treatment of acute myeloid leukemia

Discovery of new GSK-3β inhibitors through structure-based virtual screening

TF3P: Three-Dimensional Force Fields Fingerprint Learned by Deep Capsular Network