Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

Fidele Ntie-Kang^{1

2

3}, Kiran K Telukunta⁴, Serge A T Fobofou⁵, Victor Chukwudi Osamor⁶, Samuel A Egieyeh^{7

8}, Marilia Valli⁹, Yannick Djoumbou-Feunang¹⁰, Maria Sorokina¹¹, Conrad Stork¹², Neann Mathai¹³, Paul Zierep¹⁴, Ana L Chávez-Hernández¹⁵, Miquel Duran-Frigola^{16

17}, Smith B Babiaka¹⁸, Romuald Tematio Fouedjou¹⁹, Donatus B Eni¹⁸, Simeon Akame²⁰, Augustine B Arreyetta-Bawak²¹, Oyere T Ebob¹⁸, Jonathan A Metuge²¹, Boris D Bekono²², Mustafa A Isa²³, Raphael Onuku²⁴, Daniel M Shadrack²⁵, Thommas M Musyoka²⁶, Vaishali M Patil²⁷, Justin J J van der Hooft²⁸, Vanderlan da Silva Bolzani⁹, José L Medina-Franco¹⁵, Johannes Kirchmair²⁹, Tilmann Weber³⁰, Özlem Tastan Bishop²⁶, Marnix H Medema²⁸, Ludger A Wessjohann^{31

32}, Jutta Ludwig-Müller³³

Affiliations

¹ Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon. fidele.ntie-kang@ubuea.cm.
² Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, Kurt-Mothes-Str. 3, 06120, Halle, Germany. fidele.ntie-kang@ubuea.cm.
³ Institute of Botany, Technische Universität Dresden, Zellescher Weg 20b, 01062, Dresden, Germany. fidele.ntie-kang@ubuea.cm.
⁴ Tarunavadaanenasaha Muktbharatonnayana Samstha Foundation, Hyderabad, India.
⁵ Institute of Pharmaceutical Biology, Technische Universität Braunschweig, Mendelssohnstrasse 1, 38106, Braunschweig, Germany.
⁶ Department of Computer and Information Sciences, Colege of Science and Technology, Covenant University, Km. 10 Idiroko Rd, Ogun, Ota, Nigeria.
⁷ School of Pharmacy, University of the Western Cape, Cape Town, 7535, South Africa.
⁸ South African Medical Research Council Bioinformatics Unit, South African National Bioinformatics Institute, University of the Western Cape, Cape Town, 7535, South Africa.
⁹ Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, Sao Paulo State University-UNESP, Araraquara, Brazil.
¹⁰ Corteva Agriscience, Indianapolis, IN, USA.
¹¹ Institute for Inorganic and Analytical Chemistry, Friedrich Schiller University, Jena, Germany.
¹² Center for Bioinformatics, Universität Hamburg, 20146, Hamburg, Germany.
¹³ Department of Chemistry and Computational Biology Unit (CBU), University of Bergen, 5020, Bergen, Norway.
¹⁴ Pharmaceutical Bioinformatics, Albert-Ludwigs-University, Freiburg, Germany.
¹⁵ DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico.
¹⁶ Ersilia Open Source Initiative, Cambridge, UK.
¹⁷ 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.
¹⁸ Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon.
¹⁹ Department of Chemistry, University of Dschang, Dschang, Cameroon.
²⁰ Department of Immunology, School of Health Sciences, Catholic University of Central Africa, BP 7871, Yaoundé, Cameroon.
²¹ Department of Biochemistry and Molecular Biology, University of Buea, P. O. Box 63, Buea, Cameroon.
²² Department of Physics, Ecole Normale Supérieure, University of Yaoundé I, BP. 47, Yaoundé, Cameroon.
²³ Bioinformatics and Computational Biology Lab, Department of Microbiology, Faculty of Sciences, University of Maiduguri, P.M.B. 1069, Maiduguri, Borno State, Nigeria.
²⁴ Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Nigeria Nsukka, Nsukka, Nigeria.
²⁵ Department of Chemistry, St. John's University of Tanzania, P. O. Box 47, Dodoma, Tanzania.
²⁶ Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Makhanda, 6140, South Africa.
²⁷ Computer Aided Drug Design Lab, KIET Group of Institutions, Delhi-NCR, Ghaziabad, 201206, India.
²⁸ Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.
²⁹ Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, 1090, Vienna, Austria.
³⁰ The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kgs. Lyngby, Denmark.
³¹ Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry (IPB), Weinberg 3, 06120, Halle (Saale), Germany.
³² German Centre for Integrative Biodiversity Research (iDiv), Puschstraße 4, 04103, Leipzig, Germany.
³³ Institute of Botany, Technische Universität Dresden, Zellescher Weg 20b, 01062, Dresden, Germany. jutta.ludwig-mueller@tu-dresden.de.

PMID: 34488889
PMCID: PMC8419829
DOI: 10.1186/s13321-021-00546-8

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

Fidele Ntie-Kang et al. J Cheminform. 2021.

. 2021 Sep 6;13(1):64.

doi: 10.1186/s13321-021-00546-8.

Authors

Affiliations

¹ Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon. fidele.ntie-kang@ubuea.cm.
² Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, Kurt-Mothes-Str. 3, 06120, Halle, Germany. fidele.ntie-kang@ubuea.cm.
³ Institute of Botany, Technische Universität Dresden, Zellescher Weg 20b, 01062, Dresden, Germany. fidele.ntie-kang@ubuea.cm.
⁴ Tarunavadaanenasaha Muktbharatonnayana Samstha Foundation, Hyderabad, India.
⁵ Institute of Pharmaceutical Biology, Technische Universität Braunschweig, Mendelssohnstrasse 1, 38106, Braunschweig, Germany.
⁶ Department of Computer and Information Sciences, Colege of Science and Technology, Covenant University, Km. 10 Idiroko Rd, Ogun, Ota, Nigeria.
⁷ School of Pharmacy, University of the Western Cape, Cape Town, 7535, South Africa.
⁸ South African Medical Research Council Bioinformatics Unit, South African National Bioinformatics Institute, University of the Western Cape, Cape Town, 7535, South Africa.
⁹ Nuclei of Bioassays, Biosynthesis and Ecophysiology of Natural Products (NuBBE), Department of Organic Chemistry, Institute of Chemistry, Sao Paulo State University-UNESP, Araraquara, Brazil.
¹⁰ Corteva Agriscience, Indianapolis, IN, USA.
¹¹ Institute for Inorganic and Analytical Chemistry, Friedrich Schiller University, Jena, Germany.
¹² Center for Bioinformatics, Universität Hamburg, 20146, Hamburg, Germany.
¹³ Department of Chemistry and Computational Biology Unit (CBU), University of Bergen, 5020, Bergen, Norway.
¹⁴ Pharmaceutical Bioinformatics, Albert-Ludwigs-University, Freiburg, Germany.
¹⁵ DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de México, Mexico City, Mexico.
¹⁶ Ersilia Open Source Initiative, Cambridge, UK.
¹⁷ 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.
¹⁸ Department of Chemistry, University of Buea, P. O. Box 63, Buea, Cameroon.
¹⁹ Department of Chemistry, University of Dschang, Dschang, Cameroon.
²⁰ Department of Immunology, School of Health Sciences, Catholic University of Central Africa, BP 7871, Yaoundé, Cameroon.
²¹ Department of Biochemistry and Molecular Biology, University of Buea, P. O. Box 63, Buea, Cameroon.
²² Department of Physics, Ecole Normale Supérieure, University of Yaoundé I, BP. 47, Yaoundé, Cameroon.
²³ Bioinformatics and Computational Biology Lab, Department of Microbiology, Faculty of Sciences, University of Maiduguri, P.M.B. 1069, Maiduguri, Borno State, Nigeria.
²⁴ Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Nigeria Nsukka, Nsukka, Nigeria.
²⁵ Department of Chemistry, St. John's University of Tanzania, P. O. Box 47, Dodoma, Tanzania.
²⁶ Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Makhanda, 6140, South Africa.
²⁷ Computer Aided Drug Design Lab, KIET Group of Institutions, Delhi-NCR, Ghaziabad, 201206, India.
²⁸ Bioinformatics Group, Wageningen University, Wageningen, The Netherlands.
²⁹ Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, University of Vienna, 1090, Vienna, Austria.
³⁰ The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kgs. Lyngby, Denmark.
³¹ Department of Bioorganic Chemistry, Leibniz Institute of Plant Biochemistry (IPB), Weinberg 3, 06120, Halle (Saale), Germany.
³² German Centre for Integrative Biodiversity Research (iDiv), Puschstraße 4, 04103, Leipzig, Germany.
³³ Institute of Botany, Technische Universität Dresden, Zellescher Weg 20b, 01062, Dresden, Germany. jutta.ludwig-mueller@tu-dresden.de.

PMID: 34488889
PMCID: PMC8419829
DOI: 10.1186/s13321-021-00546-8

Abstract

We report the major conclusions of the online open-access workshop "Computational Applications in Secondary Metabolite Discovery (CAiSMD)" that took place from 08 to 10 March 2021. Invited speakers from academia and industry and about 200 registered participants from five continents (Africa, Asia, Europe, South America, and North America) took part in the workshop. The workshop highlighted the potential applications of computational methodologies in the search for secondary metabolites (SMs) or natural products (NPs) as potential drugs and drug leads. During 3 days, the participants of this online workshop received an overview of modern computer-based approaches for exploring NP discovery in the "omics" age. The invited experts gave keynote lectures, trained participants in hands-on sessions, and held round table discussions. This was followed by oral presentations with much interaction between the speakers and the audience. Selected applicants (early-career scientists) were offered the opportunity to give oral presentations (15 min) and present posters in the form of flash presentations (5 min) upon submission of an abstract. The final program available on the workshop website ( https://caismd.indiayouth.info/ ) comprised of 4 keynote lectures (KLs), 12 oral presentations (OPs), 2 round table discussions (RTDs), and 5 hands-on sessions (HSs). This meeting report also references internet resources for computational biology in the area of secondary metabolites that are of use outside of the workshop areas and will constitute a long-term valuable source for the community. The workshop concluded with an online survey form to be completed by speakers and participants for the goal of improving any subsequent editions.

Keywords: Bioinformatics; Chemoinformatics; Metabolites; Online workshop; Predictions; Web tools.

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Conflict of interest statement

The authors declare that they have no competing interests.

Figures

**Fig. 1**
Virtual screening protocol used during the HS02 for the identification of potent natural products from African medicinal plants

See this image and copyright information in PMC

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Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

Affiliations

Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop

Authors

Affiliations

Abstract

Conflict of interest statement

Figures

References

LinkOut - more resources

Full Text Sources

Miscellaneous