학술논문
Artificial intelligence for natural product drug discovery.
Document Type
Academic Journal
Author
Mullowney MW; Duchossois Family Institute, The University of Chicago, Chicago, IL, USA.; Duncan KR; Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde, Glasgow, UK.; Elsayed SS; Department of Molecular Biotechnology, Institute of Biology, Leiden University, Leiden, The Netherlands.; Garg N; School of Chemistry and Biochemistry, Center for Microbial Dynamics and Infection, Georgia Institute of Technology, Atlanta, GA, USA.; van der Hooft JJJ; Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.; Department of Biochemistry, University of Johannesburg, Johannesburg, South Africa.; Martin NI; Biological Chemistry Group, Institute of Biology, Leiden University, Leiden, The Netherlands.; Meijer D; Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.; Terlouw BR; Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.; Biermann F; Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.; Institute of Molecular Bio Science, Goethe-University Frankfurt, Frankfurt am Main, Germany.; LOEWE Center for Translational Biodiversity Genomics (TBG), Frankfurt am Main, Germany.; Blin K; The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kongens Lyngby, Denmark.; Durairaj J; Biozentrum, University of Basel, Basel, Switzerland.; Gorostiola González M; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands.; ONCODE institute, Leiden, The Netherlands.; Helfrich EJN; Institute of Molecular Bio Science, Goethe-University Frankfurt, Frankfurt am Main, Germany.; LOEWE Center for Translational Biodiversity Genomics (TBG), Frankfurt am Main, Germany.; Huber F; Center for Digitalization and Digitality, Hochschule Düsseldorf, Düsseldorf, Germany.; Leopold-Messer S; Institut für Mikrobiologie, Eidgenössische Technische Hochschule (ETH) Zürich, Zürich, Switzerland.; Rajan K; Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University Jena, Jena, Germany.; de Rond T; School of Chemical Sciences, University of Auckland, Auckland, New Zealand.; van Santen JA; Department of Chemistry, Simon Fraser University, Burnaby, British Columbia, Canada.; Sorokina M; Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller University, Jena, Germany.; Pharmaceuticals R&D, Bayer AG, Berlin, Germany.; Balunas MJ; Department of Microbiology and Immunology, University of Michigan, Ann Arbor, MI, USA.; Department of Medicinal Chemistry, University of Michigan, Ann Arbor, MI, USA.; Beniddir MA; Équipe 'Chimie des Substances Naturelles', Université Paris-Saclay, CNRS, BioCIS, Orsay, France.; van Bergeijk DA; Department of Molecular Biotechnology, Institute of Biology, Leiden University, Leiden, The Netherlands.; Carroll LM; Structural and Computational Biology Unit, EMBL, Heidelberg, Germany.; Clark CM; Division of Pharmaceutical Sciences, School of Pharmacy, University of Wisconsin-Madison, Madison, WI, USA.; Clevert DA; WRDM - Machine Learning Research, Pfizer, Berlin, Germany.; Dejong CA; Adapsyn Bioscience, Hamilton, Ontario, Canada.; Du C; Department of Molecular Biotechnology, Institute of Biology, Leiden University, Leiden, The Netherlands.; Ferrinho S; Chemistry Department, University of St Andrews, St Andrews, UK.; Grisoni F; Institute for Complex Molecular Systems, Department of Biomedical Engineering, Eindhoven University of Technology, Eindhoven, The Netherlands.; Centre for Living Technologies, Alliance TU/e, WUR, UU, UMC Utrecht, Utrecht, The Netherlands.; Hofstetter A; Laboratory of Physical Chemistry, ETH Zürich, Zürich, Switzerland.; Jespers W; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands.; Kalinina OV; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), Saarbrücken, Germany.; Drug Bioinformatics, Medical Faculty, Saarland University, Homburg, Germany.; Center for Bioinformatics, Saarland University, Saarbrücken, Germany.; Kautsar SA; Department of Chemistry, Scripps Research, FL, USA.; Kim H; College of Pharmacy and Integrated Research Institute for Drug Development, Dongguk University Seoul, Goyang-si, Republic of Korea.; Leao TF; Center for Nuclear Energy in Agriculture, University of São Paulo, Piracicaba, Brazil.; Masschelein J; Center for Microbiology, VIB-KU Leuven, Heverlee, Belgium.; Department of Biology, KU Leuven, Heverlee, Belgium.; Rees ER; Division of Pharmaceutical Sciences, School of Pharmacy, University of Wisconsin-Madison, Madison, WI, USA.; Reher R; Institute of Pharmaceutical Biology and Biotechnology, University of Marburg, Marburg, Germany.; Institute of Pharmacy, Martin-Luther-University Halle-Wittenberg, Halle (Saale), Germany.; Reker D; Department of Biomedical Engineering, Duke University, Durham, NC, USA.; Duke Microbiome Center, Duke University, Durham, NC, USA.; Schwaller P; Laboratory of Artificial Chemical Intelligence, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland.; Segler M; Microsoft Research, Cambridge, UK.; Skinnider MA; Adapsyn Bioscience, Hamilton, Ontario, Canada.; Michael Smith Laboratories, University of British Columbia, Vancouver, British Columbia, Canada.; Walker AS; Department of Chemistry, Vanderbilt University, Nashville, TN, USA.; Department of Biological Sciences, Vanderbilt University, Nashville, TN, USA.; Willighagen EL; Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, Maastricht, The Netherlands.; Zdrazil B; European Bioinformatics Institute (EMBL-EBI), Wellcome Genome Campus, Cambridgeshire, UK.; Ziemert N; Interfaculty Institute for Microbiology and Infection Medicine Tuebingen (IMIT), Institute for Bioinformatics and Medical Informatics (IBMI), University of Tuebingen, Tuebingen, Germany.; Goss RJM; Chemistry Department, University of St Andrews, St Andrews, UK.; Guyomard P; Bonsai team, CRIStAL - Centre de Recherche en Informatique Signal et Automatique de Lille, Université de Lille, Villeneuve d'Ascq Cedex, France.; Volkamer A; Center for Bioinformatics, Saarland University, Saarbrücken, Germany.; In silico Toxicology and Structural Bioinformatics, Institute of Physiology, Charité - Universitätsmedizin Berlin, Berlin, Germany.; Gerwick WH; Scripps Institution of Oceanography, University of California San Diego, La Jolla, CA, USA.; Kim HU; Department of Chemical and Biomolecular Engineering, Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Korea.; Müller R; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), Saarbrücken, Germany.; Department of Pharmacy, Saarland University, Saarbrücken, Germany.; German Center for infection research (DZIF), Braunschweig, Germany.; Helmholtz International Lab for Anti-Infectives, Saarbrücken, Germany.; van Wezel GP; Department of Molecular Biotechnology, Institute of Biology, Leiden University, Leiden, The Netherlands.; Netherlands Institute of Ecology, NIOO-KNAW, Wageningen, The Netherlands.; van Westen GJP; Drug Discovery and Safety, Leiden Academic Centre for Drug Research, Leiden, The Netherlands. gerard@lacdr.leidenuniv.nl.; Hirsch AKH; Helmholtz Institute for Pharmaceutical Research Saarland (HIPS), Helmholtz Centre for Infection Research (HZI), Saarbrücken, Germany. anna.hirsch@helmholtz-hips.de.; Department of Pharmacy, Saarland University, Saarbrücken, Germany. anna.hirsch@helmholtz-hips.de.; German Center for infection research (DZIF), Braunschweig, Germany. anna.hirsch@helmholtz-hips.de.; Helmholtz International Lab for Anti-Infectives, Saarbrücken, Germany. anna.hirsch@helmholtz-hips.de.; Linington RG; Department of Chemistry, Simon Fraser University, Burnaby, British Columbia, Canada. rliningt@sfu.ca.; Robinson SL; Department of Environmental Microbiology, Eawag: Swiss Federal Institute for Aquatic Science and Technology, Dübendorf, Switzerland. serina.robinson@eawag.ch.; Medema MH; Bioinformatics Group, Wageningen University, Wageningen, The Netherlands. marnix.medema@wur.nl.; Institute of Biology, Leiden University, Leiden, The Netherlands. marnix.medema@wur.nl.
Source
Publisher: Nature Pub. Group Country of Publication: England NLM ID: 101124171 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1474-1784 (Electronic) Linking ISSN: 14741776 NLM ISO Abbreviation: Nat Rev Drug Discov Subsets: MEDLINE
Subject
Language
English
Abstract
Developments in computational omics technologies have provided new means to access the hidden diversity of natural products, unearthing new potential for drug discovery. In parallel, artificial intelligence approaches such as machine learning have led to exciting developments in the computational drug design field, facilitating biological activity prediction and de novo drug design for molecular targets of interest. Here, we describe current and future synergies between these developments to effectively identify drug candidates from the plethora of molecules produced by nature. We also discuss how to address key challenges in realizing the potential of these synergies, such as the need for high-quality datasets to train deep learning algorithms and appropriate strategies for algorithm validation.
(© 2023. Springer Nature Limited.)
(© 2023. Springer Nature Limited.)