Recent efforts to synthetically expand drug‐like chemical libraries have led to the
emergence of unprecedently large virtual databases. This surge of make‐on‐demand …

The present contribution introduces a novel computational protocol called PyRMD2Dock,
which combines the Ligand-Based Virtual Screening (LBVS) tool PyRMD with the popular …

Drug development is expensive, time-consuming, and has a high failure rate. In recent
years, artificial intelligence (AI) has emerged as a transformative tool in drug discovery …

The combination of library-based screening and artificial intelligence (AI) has been
accelerating the discovery and optimization of hit ligands. However, the potential of AI to …

We report the main conclusions of the first Chemoinformatics and Artificial Intelligence
Colloquium, Mexico City, June 15–17, 2022. Fifteen lectures were presented during a virtual …

The expertise accumulated in deep neural network-based structure prediction has been
widely transferred to the field of protein–ligand binding pose prediction, thus leading to the …

Abstract The US Food and Drug Administration has approved a total of 37 new drugs in
2022, which are composed of 20 chemical entities and 17 biologics. In particular, 20 …

In drug discovery, targeted polypharmacology, ie, targeting multiple molecular targets with a
single drug, is redefining therapeutic design to address complex diseases. Pre-selected …

Molecular docking is a pragmatic approach to exploit protein structures for new ligand
discovery, but the growing size of available chemical space is increasingly challenging to …

The rapid global spread of the SARS-CoV-2 virus facilitated the development of novel direct-
acting antiviral agents (DAAs). The papain-like protease (PLpro) has been proposed as one …