Selected recent publications

AI is a viable alternative to high throughput screening: a 318-target study

Atomwise

Scientific reports 14 (1), 7526. 2024

Application of established computational techniques to identify potential SARS-CoV-2 Nsp14-MTase inhibitors in low data regimes

AK Nigam, et al.

Digital Discovery 3 (7), 1327-1341. 2024

Resistance gene–guided genome mining reveals the roseopurpurins as inhibitors of cyclin-dependent kinases

KL Dunbar, et al.

Proceedings of the National Academy of Sciences 120 (48), e2310522120. 2023

Bee-safe peptidomimetic acaricides achieved by comparative genomics

V Jindal, et al.

Scientific Reports 12 (1), 17263. 2022

Locating ligand binding sites in G-protein coupled receptors using combined information from docking and sequence conservation

AR Vidad, et al.

PeerJ 9, e12219. 2021

An open drug discovery competition: experimental validation of predictive models in a series of novel antimalarials

EG Tse et al.

Journal of Medicinal Chemistry 64 (22), 16450-16463. 2021

Generative AI models for drug discovery

B Tang, et al.

Biophysical and computational tools in drug discovery, 221-243. 2021

Mechanisms of allosteric and mixed mode aromatase inhibitors

SA Souza, et al.

RSC Chemical Biology 2 (3), 892-905. 2021