LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps

GORI, DENIS N. PRADA; ALBERCA, LUCAS N.; RODRIGUEZ, SANTIAGO; ALICE, JUAN I.; LLANOS, MANUEL A.; BELLERA, CAROLINA L.; TALEVI, ALAN

Artificial Intelligence in the Life Sciences

Elsevier

Año: 2022 vol. 2

2667-3185

Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and manipulation of an increasing volume of available chemical data, and it plays a fundamental role in the fields of drug discovery, biology, chemistry, and biochemistry. Open source and freely available cheminformatics tools not only contribute to the generation of public knowledge, but also to reduce the technological gap between high- and low- to middle-income countries. Here, we describe a series of in-house cheminformatics applications developed by our academic drug discovery team, which are freely available on our website (https://lideb.biol.unlp.edu.ar/) as Web Apps and stand-alone versions. These apps include tools for clustering small molecules, decoy generation, druggability assessment, classificatory model evaluation, and data standardization and visualization.