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

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dc.contributor.authorBajorath, Jürgen
dc.contributor.authorChávez-Hernández, Ana L.
dc.contributor.authorDuran-Frigola, Miquel
dc.contributor.authorFernández-de Gortari, Eli
dc.contributor.authorGasteiger, Johann
dc.contributor.authorLópez-López, Edgar
dc.contributor.authorMaggiora, Gerald M.
dc.contributor.authorMedina-Franco, José L.
dc.contributor.authorMéndez-Lucio, Oscar
dc.contributor.authorMestres, Jordi
dc.contributor.authorMiranda-Quintana, Ramón Alain
dc.contributor.authorOprea, Tudor I.
dc.contributor.authorPlisson, Fabien
dc.contributor.authorPrieto-Martínez, Fernando D.
dc.contributor.authorRodríguez-Pérez, Raquel
dc.contributor.authorRondón-Villarreal, Paola
dc.contributor.authorSaldívar-Gonzalez, Fernanda I.
dc.contributor.authorSánchez-Cruz, Norberto
dc.contributor.authorValli, Marilia [UNESP]
dc.contributor.institutionRheinische Friedrich-Wilhelms-Universität
dc.contributor.institutionNational Autonomous University of Mexico
dc.contributor.institutionErsilia Open Source Initiative
dc.contributor.institutionThe Barcelona Institute of Science and Technology
dc.contributor.institutionInternational Iberian Nanotechnology Laboratory
dc.contributor.institutionUniversity of Erlangen-Nuremberg
dc.contributor.institutionCenter for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV)
dc.contributor.institutionUniversity of Arizona
dc.contributor.institutionRecursion Pharmaceuticals
dc.contributor.institutionParc Cientific de Barcelona (PCB)
dc.contributor.institutionParc de Recerca Biomedica (PRBB)
dc.contributor.institutionUniversity of Florida
dc.contributor.institutionUniversity of New Mexico School of Medicine
dc.contributor.institutionSahlgrenska Academy at Gothenburg University
dc.contributor.institutionUniversity of Copenhagen
dc.contributor.institutionInc.
dc.contributor.institutionIrapuato Unit
dc.contributor.institutionNovartis Institutes for Biomedical Research
dc.contributor.institutionInstituto de Investigación Masira
dc.contributor.institutionUniversidad Nacional Autónoma de México
dc.contributor.institutionUniversidade Estadual Paulista (UNESP)
dc.date.accessioned2023-07-29T13:31:10Z
dc.date.available2023-07-29T13:31:10Z
dc.date.issued2022-12-01
dc.description.abstractWe 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/.en
dc.description.affiliationDepartment of Life Science Informatics B-IT LIMES Program Unit Chemical Biology and Medicinal Chemistry Rheinische Friedrich-Wilhelms-Universität, Friedrich-Hirzebruch-Allee 5/6
dc.description.affiliationDIFACQUIM Research Group Department of Pharmacy School of Chemistry National Autonomous University of Mexico
dc.description.affiliationErsilia Open Source Initiative
dc.description.affiliationJoint IRB-BSC-CRG Programme in Computational Biology Institute for Research in Biomedicine (IRB Barcelona) The Barcelona Institute of Science and Technology, Catalonia
dc.description.affiliationNanosafety Laboratory International Iberian Nanotechnology Laboratory
dc.description.affiliationComputer-Chemie-Centrum University of Erlangen-Nuremberg
dc.description.affiliationDepartment of Pharmacology Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV)
dc.description.affiliationBIO5 Institute University of Arizona
dc.description.affiliationRecursion Pharmaceuticals
dc.description.affiliationChemotargets SL Baldiri Reixac 4 Parc Cientific de Barcelona (PCB), Catalonia
dc.description.affiliationResearch 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), Catalonia
dc.description.affiliationDepartment of Chemistry University of Florida
dc.description.affiliationDepartment of Internal Medicine University of New Mexico School of Medicine
dc.description.affiliationDepartment of Rheumatology and Inflammation Research Institute of Medicine Sahlgrenska Academy at Gothenburg University
dc.description.affiliationNovo Nordisk Foundation Center for Protein Research Faculty of Health and Medical Sciences University of Copenhagen
dc.description.affiliationRoivant Discovery Sciences Inc., 451 D Street
dc.description.affiliationDepartment of Biotechnology and Biochemistry Center for Research and Advanced Studies of the National Polytechnic Institute (CINVESTAV-IPN) Irapuato Unit, Gto
dc.description.affiliationChemistry Institute National Autonomous University of Mexico
dc.description.affiliationNovartis Institutes for Biomedical Research
dc.description.affiliationUniversidad de Santander Facultad de Ciencias Médicas y de la Salud Instituto de Investigación Masira, Calle 70 No. 55-210, Bucaramanga
dc.description.affiliationInstituto de Química Unidad Mérida Universidad Nacional Autónoma de México, Carretera Mérida-Tetiz Km. 4.5, Yucatán
dc.description.affiliationNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of Organic Chemistry Institute of Chemistry São Paulo State University-UNESP
dc.description.affiliationUnespNuclei of Bioassays Biosynthesis and Ecophysiology of Natural Products (NuBBE) Department of Organic Chemistry Institute of Chemistry São Paulo State University-UNESP
dc.description.sponsorshipDirección General de Asuntos del Personal Académico, Universidad Nacional Autónoma de México
dc.description.sponsorshipInstituto de Biología, Universidad Nacional Autónoma de México
dc.description.sponsorshipInstituto de Geología, Universidad Nacional Autónoma de México
dc.description.sponsorshipInstituto de Investigaciones Biomédicas, Universidad Nacional Autónoma de México
dc.description.sponsorshipInstituto de Ecología, Universidad Nacional Autónoma de México
dc.description.sponsorshipUniversidad Nacional Autónoma de México
dc.identifierhttp://dx.doi.org/10.1186/s13321-022-00661-0
dc.identifier.citationJournal of Cheminformatics, v. 14, n. 1, 2022.
dc.identifier.doi10.1186/s13321-022-00661-0
dc.identifier.issn1758-2946
dc.identifier.scopus2-s2.0-85143316635
dc.identifier.urihttp://hdl.handle.net/11449/247981
dc.language.isoeng
dc.relation.ispartofJournal of Cheminformatics
dc.sourceScopus
dc.subjectADME profile
dc.subjectAntibiotic resistance
dc.subjectArtificial intelligence
dc.subjectCareer development
dc.subjectDrug discovery
dc.subjectLigand-based drug design
dc.subjectMachine learning
dc.subjectNatural products
dc.subjectPeptides
dc.subjectStructure-based drug design
dc.subjectVirtual screening
dc.titleChemoinformatics and artificial intelligence colloquium: progress and challenges in developing bioactive compoundsen
dc.typeArtigo

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