Work

Guidelines for evaluating structure-based methods for protein–ligand binding prediction

Year: 2026

Type: article

Source: Nature Machine Intelligence

DOI: 10.1038/s42256-026-01331-8

Authors: Viet-Khoa Tran-Nguyen, Pedro J. Ballester

Institutions: Centre National de la Recherche Scientifique, Inserm, Université Paris Cité, Unit of Functional and Adaptive Biology, Physiologie De L'Axe Gonadotrope, Imperial College London

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

Open Access status: green

Funders: Royal Society, Wolfson Foundation, Agence Nationale de la Recherche, Engineering and Physical Sciences Research Council

Awards: Artificial Intelligence-Based Scoring Functions for Polypharmacology Prediction, Target-specific machine-learning scoring functions for reliable structure-based virtual screening

OpenAlex ID: W7221307811

FWCI: 1.786

Cites: 56

Cited by: 1

Related to: 10