Chemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compounds
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 student...
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| Veröffentlicht in: | Journal of cheminformatics Jg. 14; H. 1; S. 82 - 12 |
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| Hauptverfasser: | , , , , , , , , , , , , , , , , , , |
| Format: | Journal Article |
| Sprache: | Englisch |
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Springer International Publishing
02.12.2022
BioMed Central Ltd Springer Nature B.V BMC |
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| ISSN: | 1758-2946, 1758-2946 |
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| 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/
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| AbstractList | 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/. 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/ .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/ . 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/ . 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 Keywords: 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 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/ . |
| ArticleNumber | 82 |
| Audience | Academic |
| Author | Méndez-Lucio, Oscar Gasteiger, Johann López-López, Edgar Maggiora, Gerald M. Rondón-Villarreal, Paola Fernández-de Gortari, Eli Rodríguez-Pérez, Raquel Medina-Franco, José L. Miranda-Quintana, Ramón Alain Prieto-Martínez, Fernando D. Mestres, Jordi Oprea, Tudor I. Plisson, Fabien Sánchez-Cruz, Norberto Saldívar-Gonzalez, Fernanda I. Bajorath, Jürgen Duran-Frigola, Miquel Valli, Marilia Chávez-Hernández, Ana L. |
| Author_xml | – sequence: 1 givenname: Jürgen surname: Bajorath fullname: Bajorath, Jürgen organization: Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität – sequence: 2 givenname: Ana L. surname: Chávez-Hernández fullname: Chávez-Hernández, Ana L. organization: DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico – sequence: 3 givenname: Miquel surname: Duran-Frigola fullname: Duran-Frigola, Miquel organization: Ersilia Open Source Initiative, Joint IRB-BSC-CRG Programme in Computational Biology, Institute for Research in Biomedicine (IRB Barcelona), The Barcelona Institute of Science and Technology – sequence: 4 givenname: Eli surname: Fernández-de Gortari fullname: Fernández-de Gortari, Eli organization: Nanosafety Laboratory, International Iberian Nanotechnology Laboratory – sequence: 5 givenname: Johann surname: Gasteiger fullname: Gasteiger, Johann organization: Computer-Chemie-Centrum, University of Erlangen-Nuremberg – sequence: 6 givenname: Edgar surname: López-López fullname: López-López, Edgar organization: DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico, Department of Pharmacology, Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV) – sequence: 7 givenname: Gerald M. surname: Maggiora fullname: Maggiora, Gerald M. organization: BIO5 Institute, University of Arizona – sequence: 8 givenname: José L. surname: Medina-Franco fullname: Medina-Franco, José L. email: medinajl@unam.mx organization: DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico – sequence: 9 givenname: Oscar surname: Méndez-Lucio fullname: Méndez-Lucio, Oscar organization: Recursion Pharmaceuticals – sequence: 10 givenname: Jordi surname: Mestres fullname: Mestres, Jordi organization: Chemotargets SL, Baldiri Reixac 4, Parc Cientific de Barcelona (PCB), 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) – sequence: 11 givenname: Ramón Alain surname: Miranda-Quintana fullname: Miranda-Quintana, Ramón Alain organization: Department of Chemistry, University of Florida – sequence: 12 givenname: Tudor I. surname: Oprea fullname: Oprea, Tudor I. organization: Department of Internal Medicine, University of New Mexico School of Medicine, Department of Rheumatology and Inflammation Research, Institute of Medicine, Sahlgrenska Academy at Gothenburg University, Novo Nordisk Foundation Center for Protein Research, Faculty of Health and Medical Sciences, University of Copenhagen, Roivant Discovery Sciences, Inc – sequence: 13 givenname: Fabien surname: Plisson fullname: Plisson, Fabien organization: Department of Biotechnology and Biochemistry, Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV-IPN), Irapuato Unit – sequence: 14 givenname: Fernando D. surname: Prieto-Martínez fullname: Prieto-Martínez, Fernando D. organization: Chemistry Institute, National Autonomous University of Mexico – sequence: 15 givenname: Raquel surname: Rodríguez-Pérez fullname: Rodríguez-Pérez, Raquel organization: Novartis Institutes for Biomedical Research – sequence: 16 givenname: Paola surname: Rondón-Villarreal fullname: Rondón-Villarreal, Paola organization: Universidad de Santander, Facultad de Ciencias Médicas y de la Salud, Instituto de Investigación Masira – sequence: 17 givenname: Fernanda I. surname: Saldívar-Gonzalez fullname: Saldívar-Gonzalez, Fernanda I. organization: DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, National Autonomous University of Mexico – sequence: 18 givenname: Norberto surname: Sánchez-Cruz fullname: Sánchez-Cruz, Norberto organization: Chemotargets SL, Baldiri Reixac 4, Parc Cientific de Barcelona (PCB), Instituto de Química, Unidad Mérida, Universidad Nacional Autónoma de México – sequence: 19 givenname: Marilia surname: Valli fullname: Valli, Marilia organization: Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, São Paulo State University-UNESP |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/36461094$$D View this record in MEDLINE/PubMed https://gup.ub.gu.se/publication/323648$$DView record from Swedish Publication Index (Göteborgs universitet) |
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| Keywords | Career development ADME profile Structure-based drug design Peptides Natural products Antibiotic resistance Machine learning Virtual screening Drug discovery Ligand-based drug design Artificial intelligence |
| Language | English |
| License | 2022. The Author(s). Open AccessThis article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data. |
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