The workshops on computational applications in secondary metabolite discovery (CAiSMD)

Fidele Ntie-Kang^{1

2

3}, Donatus B Eni^{1

2}, Kiran K Telukunta⁴, Victor Chukwudi Osamor⁵, Samuel A Egieyeh^{6

7}, Miquel Duran-Frigola⁸, Pankaj Mishra⁹, Daniel M Shadrack¹⁰, Lucas Paul¹¹, Thommas M Musyoka¹², Kai Blin¹³, Mai M Farid¹⁴, Ya Chen¹⁵, Lucie Karelle Djogang¹⁶, Jude Y Betow^{1

2}, Akachukwu Ibezim¹⁷, Darshana Joshi⁴, Alanis T Edwin⁴, Mary A Chama¹⁸, Jean Moto Ongagna¹⁹, Pierre Valery Kemdoum Sinda²⁰, Jonathan A Metuge²¹, Boris D Bekono²², Mustafa A Isa^{23

24}, José L Medina-Franco²⁵, Tilmann Weber¹³, Pieter C Dorrestein²⁶, Dusanka Janezic²⁷, Özlem Tastan Bishop²⁸, Jutta Ludwig-Müller²⁹

Affiliations

¹ Center for Drug Discovery, University of Buea, P. O. Box 63 Buea, Cameroon.
² Department of Chemistry, University of Buea, P. O. Box 63 Buea, Cameroon.
³ Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, Kurt-Mothes-Str. 3, 06120 Halle, Germany.
⁴ Tarunavadaanenasaha Muktbharatonnayana Samstha Foundation, Hyderabad, India.
⁵ Department of Computer and Information Sciences, Covenant University, Ota, Nigeria.
⁶ School of Pharmacy, University of the Western Cape, Cape Town, 7535 South Africa.
⁷ South African Medical Research Council Bioinformatics Unit, South African National Bioinformatics Institute, University of the Western Cape, Cape Town 7535, South Africa.
⁸ Ersilia Open Source Initiative, Cambridge, UK.
⁹ Department of Education, Uresearcher Growth Labs Private Limited, 2/44-45, Wazir Hasan Road, Lucknow, Uttar Pradesh 226001, India.
¹⁰ Department of Chemistry, St. John's University of Tanzania, P. O. Box 47 Dodoma, Tanzania.
¹¹ Department of Chemistry, Dar es Salaam University College of Education (DUCE), P. O. Box 2329 Dar es Salaam, Tanzania.
¹² Department of Biochemistry, Microbiology and Biotechnology, Kenyatta University, Nairobi, Kenya.
¹³ The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kongens Lyngby, Denmark.
¹⁴ Department of Phytochemistry and Plant Systematics, Pharmaceutical and Drug Industries Research Institute, National Research Center, Cairo, Egypt.
¹⁵ Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, 1090 Vienna, Austria.
¹⁶ Department of Inorganic Chemistry, University of Yaounde I, Yaounde, Cameroon.
¹⁷ Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Nigeria, Nsukka, Nigeria.
¹⁸ Department of Chemistry, School of Physical and Mathematical Sciences, University of Ghana, Accra, Ghana.
¹⁹ Department of Chemistry, University of Douala, Douala, Cameroon.
²⁰ Department of Chemistry, University of Dschang, Dschang, Cameroon.
²¹ Department of Natural Resources and Environmental Sciences, Alabama A & M University, Huntsville, USA.
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 School of Pharmacy, Taipei Medical University, Taipei, Taiwan.
²⁵ DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de Mexico, Mexico City 04510, Mexico.
²⁶ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, MC 0751, La Jolla, CA 92093-0751, USA.
²⁷ Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, SI-6000 Koper, Slovenia.
²⁸ Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Makhanda, 6140, South Africa.
²⁹ Faculty of Biology, Technische Universität Dresden, Zellescher Weg 20b, 01062 Dresden, Germany.

PMID: 39478877
PMCID: PMC11519840
DOI: 10.1515/psr-2024-0015

Review

The workshops on computational applications in secondary metabolite discovery (CAiSMD)

Fidele Ntie-Kang et al. Phys Sci Rev. 2024.

. 2024 May 8;9(10):3289-3304.

doi: 10.1515/psr-2024-0015. eCollection 2024 Oct.

Authors

Affiliations

¹ Center for Drug Discovery, University of Buea, P. O. Box 63 Buea, Cameroon.
² Department of Chemistry, University of Buea, P. O. Box 63 Buea, Cameroon.
³ Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, Kurt-Mothes-Str. 3, 06120 Halle, Germany.
⁴ Tarunavadaanenasaha Muktbharatonnayana Samstha Foundation, Hyderabad, India.
⁵ Department of Computer and Information Sciences, Covenant University, Ota, Nigeria.
⁶ School of Pharmacy, University of the Western Cape, Cape Town, 7535 South Africa.
⁷ South African Medical Research Council Bioinformatics Unit, South African National Bioinformatics Institute, University of the Western Cape, Cape Town 7535, South Africa.
⁸ Ersilia Open Source Initiative, Cambridge, UK.
⁹ Department of Education, Uresearcher Growth Labs Private Limited, 2/44-45, Wazir Hasan Road, Lucknow, Uttar Pradesh 226001, India.
¹⁰ Department of Chemistry, St. John's University of Tanzania, P. O. Box 47 Dodoma, Tanzania.
¹¹ Department of Chemistry, Dar es Salaam University College of Education (DUCE), P. O. Box 2329 Dar es Salaam, Tanzania.
¹² Department of Biochemistry, Microbiology and Biotechnology, Kenyatta University, Nairobi, Kenya.
¹³ The Novo Nordisk Foundation Center for Biosustainability, Technical University of Denmark, Kongens Lyngby, Denmark.
¹⁴ Department of Phytochemistry and Plant Systematics, Pharmaceutical and Drug Industries Research Institute, National Research Center, Cairo, Egypt.
¹⁵ Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry, Faculty of Life Sciences, University of Vienna, 1090 Vienna, Austria.
¹⁶ Department of Inorganic Chemistry, University of Yaounde I, Yaounde, Cameroon.
¹⁷ Department of Pharmaceutical and Medicinal Chemistry, Faculty of Pharmaceutical Sciences, University of Nigeria, Nsukka, Nigeria.
¹⁸ Department of Chemistry, School of Physical and Mathematical Sciences, University of Ghana, Accra, Ghana.
¹⁹ Department of Chemistry, University of Douala, Douala, Cameroon.
²⁰ Department of Chemistry, University of Dschang, Dschang, Cameroon.
²¹ Department of Natural Resources and Environmental Sciences, Alabama A & M University, Huntsville, USA.
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 School of Pharmacy, Taipei Medical University, Taipei, Taiwan.
²⁵ DIFACQUIM Research Group, Department of Pharmacy, School of Chemistry, Universidad Nacional Autónoma de Mexico, Mexico City 04510, Mexico.
²⁶ Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, 9500 Gilman Drive, MC 0751, La Jolla, CA 92093-0751, USA.
²⁷ Faculty of Mathematics, Natural Sciences and Information Technologies, University of Primorska, Glagoljaška 8, SI-6000 Koper, Slovenia.
²⁸ Research Unit in Bioinformatics (RUBi), Department of Biochemistry and Microbiology, Rhodes University, Makhanda, 6140, South Africa.
²⁹ Faculty of Biology, Technische Universität Dresden, Zellescher Weg 20b, 01062 Dresden, Germany.

PMID: 39478877
PMCID: PMC11519840
DOI: 10.1515/psr-2024-0015

Abstract

We report the outcomes of the second session of the free online open-access workshop "Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2022" that took place from 09 to 11 March 2022. The first session was held from 08 to 10 March 2021 and drew the attention of many early career scientists from academia and industry. The 23 invited speakers of this year's workshop also came from academia and industry and 222 registered participants from five continents (Africa, Asia, Europe, South, and North America) took part in the workshop. The workshop highlighted the potential applications of computational methodologies in the search for secondary metabolites or natural products as drug candidates and drug leads. For three days, the participants of this online workshop discussed 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. These were followed by oral presentations during which much interaction between the speakers and the audience was observed. Selected applicants (early-career scientists) were offered the opportunity to give oral presentations (15 min) upon submission of an abstract. The final program available on the workshop website (https://indiayouth.info/index.php/caismd) comprised three keynote lectures, 14 oral presentations, two round table discussions, and four hands-on sessions. This meeting report also references internet resources for computational biology around secondary metabolites that are of use outside of the workshop areas and will constitute a long-term valuable source for the community.

Keywords: bioinformatics; chemoinformatics; open science; predictions; secondary metabolites; web tools.

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Conflict of interest statement

Competing interests: The authors declare no conflicting financial interests

Figures

**Figure 1:**
Virtual screening protocol used during the HS04 for the identification of potent natural products from African medicinal plants.

See this image and copyright information in PMC

References

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The workshops on computational applications in secondary metabolite discovery (CAiSMD)

Affiliations

The workshops on computational applications in secondary metabolite discovery (CAiSMD)

Authors

Affiliations

Abstract

Conflict of interest statement

Figures

References

Publication types

LinkOut - more resources

Full Text Sources

Miscellaneous