Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

Jürgen Bajorath; Ana L Chávez-Hernández; Miquel Duran-Frigola; Eli Fernández-de Gortari; Johann Gasteiger; Edgar López-López; Gerald M Maggiora; José L Medina-Franco; Oscar Méndez-Lucio; Jordi Mestres; Ramón Alain Miranda-Quintana; Tudor I Oprea; Fabien Plisson; Fernando D Prieto-Martínez; Raquel Rodríguez-Pérez; Paola Rondón-Villarreal; Fernanda I Saldívar-Gonzalez; Norberto Sánchez-Cruz; Marilia Valli

doi:10.1186/s13321-022-00661-0

Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds

J Cheminform. 2022 Dec 2;14(1):82. doi: 10.1186/s13321-022-00661-0.

Authors

Jürgen Bajorath¹, Ana L Chávez-Hernández², Miquel Duran-Frigola^{3

4}, Eli Fernández-de Gortari⁵, Johann Gasteiger⁶, Edgar López-López^{2

7}, Gerald M Maggiora⁸, José L Medina-Franco⁹, Oscar Méndez-Lucio¹⁰, Jordi Mestres^{11

12}, Ramón Alain Miranda-Quintana¹³, Tudor I Oprea^{14

15

16

17}, Fabien Plisson¹⁸, Fernando D Prieto-Martínez¹⁹, Raquel Rodríguez-Pérez²⁰, Paola Rondón-Villarreal²¹, Fernanda I Saldívar-Gonzalez², Norberto Sánchez-Cruz^{11

22}, Marilia Valli²³

Affiliations

¹ Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6, 53113, Bonn, Germany.
² DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, 04510, Mexico City, Mexico.
³ Ersilia Open Source Initiative, Cambridge, UK.
⁴ Joint IRB-BSC-CRG Programme in Computational Biology, Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology, Barcelona, Catalonia, Spain.
⁵ Nanosafety Laboratory, International Iberian Nanotechnology Laboratory, 4715-330, Braga, Portugal.
⁶ Computer-Chemie-Centrum, University of Erlangen-Nuremberg, Erlangen, Germany.
⁷ Department of Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV), 07360, Mexico City, Mexico.
⁸ BIO5 Institute, University of Arizona, Tucson, AZ, 85721, USA.
⁹ DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, 04510, Mexico City, Mexico. medinajl@unam.mx.
¹⁰ Recursion Pharmaceuticals, Salt Lake City, USA.
¹¹ Chemotargets SL, Baldiri Reixac 4, Parc Cientific de Barcelona (PCB), 08028, Barcelona, Catalonia, Spain.
¹² Research Group on Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra, Parc de Recerca Biomedica (PRBB), 08003, Barcelona, Catalonia, Spain.
¹³ Department of Chemistry, University of Florida, Gainesville, FL, 32603, USA.
¹⁴ Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, 87131, USA.
¹⁵ Department of Rheumatology and Inflammation Research, Institute of Medicine, Sahlgrenska Academy at Gothenburg University, 40530, Gothenburg, Sweden.
¹⁶ Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, 2200, Copenhagen, Denmark.
¹⁷ Roivant Discovery Sciences, Inc., 451 D Street, Boston, MA, 02210, USA.
¹⁸ Department of Biotechnology and Biochemistry, Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV-IPN), Irapuato Unit, 36824, Irapuato, Gto, Mexico.
¹⁹ Chemistry Institute, National Autonomous University of Mexico, 04510, Mexico City, Mexico.
²⁰ Novartis Institutes for Biomedical Research, 4002, Basel, Switzerland.
²¹ Universidad de Santander, Facultad de Ciencias Médicas y de la Salud, Instituto de Investigación Masira, Calle 70 No. 55-210, 680003, Santander, Bucaramanga, Colombia.
²² Instituto de Química, Unidad Mérida, Universidad Nacional Autónoma de México, Carretera Mérida-Tetiz Km. 4.5, Yucatán, 97357, Ucú, Mexico.
²³ Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, São Paulo State University-UNESP, Araraquara, Brazil.

Abstract

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 public event with speakers from industry, academia, and non-for-profit organizations. Twelve hundred and ninety students and academics from more than 60 countries. During the meeting, applications, challenges, and opportunities in drug discovery, de novo drug design, ADME-Tox (absorption, distribution, metabolism, excretion and toxicity) property predictions, organic chemistry, peptides, and antibiotic resistance were discussed. The program along with the recordings of all sessions are freely available at https://www.difacquim.com/english/events/2022-colloquium/ .

Keywords: ADME profile; Antibiotic resistance; Artificial intelligence; Career development; Drug discovery; Ligand-based drug design; Machine learning; Natural products; Peptides; Structure-based drug design; Virtual screening.