Computational applications in secondary metabolite discovery (CAiSMD) 2026: focus on secondary metabolites towards drug discovery

BACKGROUND: The Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2026 workshop was held from 24 to 26 March 2026 in a hybrid format, combining onsite participation at the University of Buea Center for Drug Discovery with global virtual attendance. Building on previous editions, CAiSMD continues to promote the application of bio/cheminformatics and computational chemistry in natural product-based discovery, with a strong emphasis on capacity building for researchers in resource-limited settings. METHODS: The scientific program featured three keynote lectures, seven oral presentations, two hands-on training sessions, two roundtable discussions, and a session dedicated to Young Investigators. Key themes included chemoinformatics resources (databases, webservers, packages, codes, etc.) for natural product research, antimicrobial drug discovery, integrated computational bioprospection, virtual screening, network pharmacology, and multi-target drug design. The hands-on sessions provided practical training in chemical space exploration and virtual screening using the Latin American and African natural products databases. RESULTS: A major highlight was the Young Investigator session, which showcased innovative research from emerging scientists (MSc students, PhD students, and early postdocs) across diverse therapeutic areas, emphasizing the growing adoption of computational approaches worldwide. Interactive discussions further addressed challenges related to data accessibility, interdisciplinary collaboration, and training needs. Complemented with relevant experimental models, the introduction of bioinformatics, and computational systems biology have accelerated therapeutic innovations through the elimination of time-consuming, expensive, challenging, and inefficient processes that are consistent with the conventional drug discovery systems. CONCLUSION: Overall, CAiSMD2026 successfully combined scientific exchange with practical training, reinforcing the role of computational tools in accelerating secondary metabolite research and empowering young and emerging scientists, particularly in developing countries, to contribute to global drug discovery efforts. SCIENTIFIC CONTRIBUTION: This workshop particpates actively in capacity building fo next generation scientists for the use of computational technologies for secondary metabolite discovery with diverse applications.

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Journal
Journal of Cheminformatics
Published
2026-08-24
DOI
https://doi.org/10.1186/s13321-026-01280-9
Primary Topic
Computational Drug Discovery Methods
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article
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Computational applications in secondary metabolite discovery (CAiSMD) 2026: focus on secondary metabolites towards drug discovery

Samuel Egieyeh, James A. Mbah, Bakary N’tji Diallo, Edgar López‐López et al.
Journal of Cheminformatics
Computational Drug Discovery Methods
article

Computational applications in secondary metabolite discovery (CAiSMD) 2026: focus on secondary metabolites towards drug discovery

Samuel Egieyeh, James A. Mbah, Bakary N’tji Diallo, Edgar López‐López, Yemi A. Adekunle, Fidele Ntie‐Kang, Daniel M. Shadrack, Donatus Bekindaka Eni, Saheed Sabiu, Christianah Dare, Bruno Dupon Akamba Ambamba, Hans Denis Bamal, Yannick Djoumbou-Feunang, Boris D. Bekono, Marília Valli, Mary Anti Chama, Jutta Ludwig‐Müller, José L. Medina‐Franco, Alice Rhelly Veloso Carvalho, Jude Y. Betow, Philippe Belle Ebanda Kedi, Clovis S Metuge, Seraphin Benjamin Ngachilindi Mbeket, Yoshua B. Mtulo, Abubakar Sadiq Abdullahi, Solange Ndamo, Lívia Mendes Campos, Jonathan A. Metuge, Albisto Adriano, Gabriel Francisco Filippin Medina
article en

Abstract

BACKGROUND: The Computational Applications in Secondary Metabolite Discovery (CAiSMD) 2026 workshop was held from 24 to 26 March 2026 in a hybrid format, combining onsite participation at the University of Buea Center for Drug Discovery with global virtual attendance. Building on previous editions, CAiSMD continues to promote the application of bio/cheminformatics and computational chemistry in natural product-based discovery, with a strong emphasis on capacity building for researchers in resource-limited settings. METHODS: The scientific program featured three keynote lectures, seven oral presentations, two hands-on training sessions, two roundtable discussions, and a session dedicated to Young Investigators. Key themes included chemoinformatics resources (databases, webservers, packages, codes, etc.) for natural product research, antimicrobial drug discovery, integrated computational bioprospection, virtual screening, network pharmacology, and multi-target drug design. The hands-on sessions provided practical training in chemical space exploration and virtual screening using the Latin American and African natural products databases. RESULTS: A major highlight was the Young Investigator session, which showcased innovative research from emerging scientists (MSc students, PhD students, and early postdocs) across diverse therapeutic areas, emphasizing the growing adoption of computational approaches worldwide. Interactive discussions further addressed challenges related to data accessibility, interdisciplinary collaboration, and training needs. Complemented with relevant experimental models, the introduction of bioinformatics, and computational systems biology have accelerated therapeutic innovations through the elimination of time-consuming, expensive, challenging, and inefficient processes that are consistent with the conventional drug discovery systems. CONCLUSION: Overall, CAiSMD2026 successfully combined scientific exchange with practical training, reinforcing the role of computational tools in accelerating secondary metabolite research and empowering young and emerging scientists, particularly in developing countries, to contribute to global drug discovery efforts. SCIENTIFIC CONTRIBUTION: This workshop particpates actively in capacity building fo next generation scientists for the use of computational technologies for secondary metabolite discovery with diverse applications.

Journal of CheminformaticsVol. 18(1)
University of Nigeria (NG), Uppsala University (SE), Université de Yaoundé I (CM), Universidade de Ribeirão Preto (BR), University of Ghana (GH), University of Buea (CM), University of Douala (CM), Alabama Agricultural and Mechanical University (US), Durban University of Technology (ZA), Universidade de São Paulo (BR), University of Ibadan (NG), Science for Life Laboratory (SE), Luther University (KR), The University of Dodoma (TZ), St. John's University of Tanzania (TZ), Afe Babalola University (NG), Osun State University (NG), Université des Sciences, des Techniques et des Technologies de Bamako (ML), Corteva (United States) (US), University of Ngaoundéré (CM), Liverpool John Moores University (GB), Martin Luther University Halle-Wittenberg (DE), Technische Universität Dresden (DE), University of Alabama in Huntsville (US), University of the Western Cape (ZA), Universidad Nacional Autónoma de México (MX), Nelson Mandela African Institution of Science and Technology (TZ)
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