School of cheminformatics in Latin America

Karla Gonzalez-Ponce; Carolina Horta Andrade; Fiona Hunter; Johannes Kirchmair; Karina Martinez-Mayorga; José L Medina-Franco; Matthias Rarey; Alexander Tropsha; Alexandre Varnek; Barbara Zdrazil

doi:10.1186/s13321-023-00758-0

School of cheminformatics in Latin America

J Cheminform. 2023 Sep 19;15(1):82. doi: 10.1186/s13321-023-00758-0.

Affiliations

¹ Institute of Chemistry, Campus Merida, National Autonomous University of Mexico, Merida‑Tetiz Highway, Km. 4.5, Ucu, Yucatan, Mexico.
² LabMol - Laboratory for Molecular Modeling and Drug Design, Faculdade de Farmacia, Universidade Federal de Goias, Goiania, GO, Brazil.
³ European Molecular Biology Laboratory, European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Hinxton, CB10 1SD, Cambridgeshire, UK.
⁴ Division of Pharmaceutical Chemistry, Department of Pharmaceutical Sciences, University of Vienna, Josef-Holaubek-Platz 2, 2D 303, 1090, Vienna, Austria.
⁵ Institute of Chemistry, Campus Merida, National Autonomous University of Mexico, Merida‑Tetiz Highway, Km. 4.5, Ucu, Yucatan, Mexico. kmtzm@unam.mx.
⁶ Institute for Applied Mathematics and Systems, Merida Research Unit, National Autonomous University of Mexico, Sierra Papacal, Merida, Yucatan, Mexico. kmtzm@unam.mx.
⁷ DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, Avenida Universidad 3000, 04510, Mexico City, Mexico. medinajl@unam.mx.
⁸ ZBH - Center for Bioinformatics, Universität Hamburg, Bundesstraße 43, 20146, Hamburg, Germany.
⁹ Molecular Modeling Laboratory, UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC, 27599, USA.
¹⁰ Laboratoire d'Infochimie, UMR 7177 CNRS, Université de Strasbourg, 4, Rue B. Pascal, 67000, Strasbourg, France.

Abstract

We report the major highlights of the School of Cheminformatics in Latin America, Mexico City, November 24-25, 2022. Six lectures, one workshop, and one roundtable with four editors were presented during an online public event with speakers from academia, big pharma, and public research institutions. One thousand one hundred eighty-one students and academics from seventy-nine countries registered for the meeting. As part of the meeting, advances in enumeration and visualization of chemical space, applications in natural product-based drug discovery, drug discovery for neglected diseases, toxicity prediction, and general guidelines for data analysis were discussed. Experts from ChEMBL presented a workshop on how to use the resources of this major compounds database used in cheminformatics. The school also included a round table with editors of cheminformatics journals. The full program of the meeting and the recordings of the sessions are publicly available at https://www.youtube.com/@SchoolChemInfLA/featured .

Keywords: ChEMBL; Cheminformatics; Chemography; Computational toxicology; Exploratory data analysis; Latin America; Natural products; On-demand compound catalogs; Zika.