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

Journal of Cheminformatics

Meeting Report

Gerald M. Maggiora¹  Fernando D. Prieto-Martínez²  Norberto Sánchez-Cruz³  Jordi Mestres⁴  Johann Gasteiger⁵  José L. Medina-Franco⁶  Ana L. Chávez-Hernández⁶  Fernanda I. Saldívar-Gonzalez⁶  Edgar López-López⁷  Fabien Plisson⁸  Ramón Alain Miranda-Quintana⁹  Tudor I. Oprea^1,10  Jürgen Bajorath^1,11  Miquel Duran-Frigola^1,12  Eli Fernández-de Gortari^1,13  Raquel Rodríguez-Pérez^1,14  Marilia Valli^1,15  Oscar Méndez-Lucio^1,16  Paola Rondón-Villarreal^1,17 

[1] BIO5 Institute, University of Arizona, 85721, Tucson, AZ, USA;Chemistry Institute, National Autonomous University of Mexico, 04510, Mexico City, Mexico;Chemotargets SL, Baldiri Reixac 4, Parc Cientific de Barcelona (PCB), 08028, Barcelona, Catalonia, Spain;Instituto de Química, Unidad Mérida, Universidad Nacional Autónoma de México, Carretera Mérida-Tetiz Km. 4.5, Yucatán, 97357, Ucú, Mexico;Chemotargets SL, Baldiri Reixac 4, Parc Cientific de Barcelona (PCB), 08028, Barcelona, Catalonia, Spain;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;Computer-Chemie-Centrum, University of Erlangen-Nuremberg, Erlangen, Germany;DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, 04510, Mexico City, Mexico;DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, 04510, Mexico City, Mexico;Department of Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV), 07360, Mexico City, Mexico;Department of Biotechnology and Biochemistry, Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV-IPN), Irapuato Unit, 36824, Irapuato, Gto, Mexico;Department of Chemistry, University of Florida, 32603, Gainesville, FL, USA;Department of Internal Medicine, University of New Mexico School of Medicine, 87131, Albuquerque, NM, USA;Department of Rheumatology and Inflammation Research, Institute of Medicine, Sahlgrenska Academy at Gothenburg University, 40530, Gothenburg, Sweden;Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, 2200, Copenhagen, Denmark;Roivant Discovery Sciences, Inc., 451 D Street, 02210, Boston, MA, USA;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;Ersilia Open Source Initiative, Cambridge, UK;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;Nanosafety Laboratory, International Iberian Nanotechnology Laboratory, 4715-330, Braga, Portugal;Novartis Institutes for Biomedical Research, 4002, Basel, Switzerland;Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, São Paulo State University-UNESP, Araraquara, Brazil;Recursion Pharmaceuticals, Salt Lake City, USA;Universidad de Santander, Facultad de Ciencias Médicas y de la Salud, Instituto de Investigación Masira, Calle 70 No. 55-210, 680003, Santander, Bucaramanga, Colombia;

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

DOI  :  10.1186/s13321-022-00661-0

 received in 2022-08-09, accepted in 2022-11-25,  发布年份 2022

来源: Springer

【 摘 要 】

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/.

【 授权许可】

CC BY   
© The Author(s) 2022

【 图 表 】

Fig. 9