Author

Pedro J. Ballester

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Open access Sep 2026

TRPM8 virtual screening: the essential role of target-specific, inactive-enriched machine-learning scoring functions

Under inactive-enriched training, PLEC-based support vector regression (SVR) models achieved robust and strong VS performance, highlighting the critical role of learning the vast diversity of inactive molecules better during model training in developing predictive target-specific ML SFs for TRPM8 VS.

Nivya James, Pedro J. Ballester · Digital Discovery · 0 citations

#artificial intelligence Open access Sep 2026

Artificial Intelligence‐Guided Phenotypic Drug Repurposing Against Streptococcus pneumoniae

ABSTRACT The prevalence of antimicrobial resistance (AMR) within the common bacterial pathogen Streptococcus pneumoniae makes it a priority for the development of new antibiotics. While artificial intelligence (AI) has recently boosted phenotype‐based repurposing of drugs for other human pathogens, this remains to be i...

Joshua S. Fitch, Muhammad D. Ariadi, M. Kwun et al. · Advancement of science · 1 citation

Open access Aug 2026

NextTopDocker: A Large-Scale Docking-Power Benchmark Reveals Limitations of Current End-to-End Machine-Learning Docking and the Strength of Hybrid Rescoring.

“NextTopDocker” is presented, a large, up-to-date, open-access data set for docking-power assessment comprising 14,038 training and 5201 test entries across 3173 unique protein targets, constructed from the Protein Data Bank.

Cao-Minh Truong, Pedro J. Ballester, O. Taboureau et al. · Journal of Medicinal Chemist... · 0 citations