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Communications Biology|November 26, 2022
DrugnomeAI is an ensemble machine-learning framework for predicting druggability of candidate drug targetsArwa Raies, Ewa Tulodziecka, James Stainer, et al.Drug Discovery Today|January 18, 2026
Democratising real-world drug discovery through agentic AIJiazhen He, Helen Lai, Lakshidaa Saigiridharan, et al.Chemmedchem|June 27, 2017
Matched Molecular Pair Analysis on Large Melting Point Datasets: A Big Data PerspectiveMichael Withnall, Hongming Chen, Igor V TetkoBioinformatics (Oxford, England)|September 30, 2017
Orthologue chemical space and its influence on target predictionLewis H Mervin, Krishna C Bulusu, Leen Kalash, et al.Chemical Science|April 18, 2025
PepINVENT: generative peptide design beyond natural amino acidsGökçe Geylan, Jon Paul Janet, Alessandro Tibo, et al.Drug Discovery Today|March 7, 2018
Computational prediction of chemical reactions: current status and outlookOla Engkvist, Per-Ola Norrby, Nidhal Selmi, et al.ACS Chemical Biology|August 30, 2016
Understanding Cytotoxicity and Cytostaticity in a High-Throughput Screening CollectionLewis H Mervin, Qing Cao, Ian P Barrett, et al.Journal of Cheminformatics|November 18, 2021
DockStream: a docking wrapper to enhance de novo molecular designJeff Guo, Jon Paul Janet, Matthias R Bauer, et al.Carbohydrate Research|November 2, 2005
Enzymatic transglycosylation of xylose using a glycosynthaseYoung-Wan Kim, Hongming Chen, Stephen G WithersJournal of Cheminformatics|September 3, 2024
EC-Conf: A ultra-fast diffusion model for molecular conformation generation with equivariant consistencyZhiguang Fan, Yuedong Yang, Mingyuan Xu, et al.Pageof 27