LIDeB Tools: A Latin American resource of open-source cheminformatics applications

ALAN TALEVI; LUCAS N ALBERCA; DENIS N. PRADA GORI; SANTIAGO RODRIÍGUEZ; CAROLINA L BELLERA

Congreso; ACS Fall 2023; 2023

American Chemical Society

The open source paradigm is one of the cornerstones of the current impact of information sciences. Open source resources 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 apps developed by our academic Latin American 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 (iRaPCA, CHiCA), decoy generation (LUDe), druggability assessment (FADRA), performance assessment of machine learning models (Metrics), and data standardization and visualization. Special emphasis will be given to benchmark studies with our clustering and decoy generation tools.