Bioinformatics | Chemistry | Pharmacology Stereochemically-aware bioactivity descriptors for uncharacterized chemical compounds. June 18, 2024
Environmental Science | Toxicology Deep Learning Bridged Bioactivity, Structure, and GC-HRMS-Readable Evidence to Decipher Nontarget Toxicants in Sediments. May 2, 2024
Agrochemistry | Chemistry | Drug Discovery | Food Chemistry | Natural Product Research The pursuit of accurate predictive models of the bioactivity of small molecules. February 9, 2024
Chemistry | Drug Discovery Exposing the Limitations of Molecular Machine Learning with Activity Cliffs. December 1, 2022
Artificial Intelligence | Chemistry | Pharmaceuticals Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. October 11, 2022
Medicinal Chemistry Site-Level Bioactivity of Small-Molecules from Deep-Learned Representations of Quantum Chemistry. October 21, 2020
Other KinomeX: a web application for predicting kinome-wide polypharmacology effect of small molecules. June 22, 2019