Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop,Journal of Cheminformatics

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Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop
Journal of Cheminformatics ( IF 8.6 ) Pub Date : 2021-09-06 , DOI: 10.1186/s13321-021-00546-8
Fidele Ntie-Kang _{1,

2,

3} , Kiran K Telukunta ₄ , Serge A T Fobofou ₅ , Victor Chukwudi Osamor ₆ , Samuel A Egieyeh _{7,

8} , Marilia Valli ₉ , Yannick Djoumbou-Feunang ₁₀ , Maria Sorokina ₁₁ , Conrad Stork ₁₂ , Neann Mathai ₁₃ , Paul Zierep ₁₄ , Ana L Chávez-Hernández ₁₅ , Miquel Duran-Frigola _{16,

17} , Smith B Babiaka ₁ , Romuald Tematio Fouedjou ₁₈ , Donatus B Eni ₁ , Simeon Akame ₁₉ , Augustine B Arreyetta-Bawak ₂₀ , Oyere T Ebob ₁ , Jonathan A Metuge ₂₀ , Boris D Bekono ₂₁ , Mustafa A Isa ₂₂ , Raphael Onuku ₂₃ , Daniel M Shadrack ₂₄ , Thommas M Musyoka ₂₅ , Vaishali M Patil ₂₆ , Justin J J van der Hooft ₂₇ , Vanderlan da Silva Bolzani ₉ , José L Medina-Franco ₁₅ , Johannes Kirchmair ₂₈ , Tilmann Weber ₂₉ , Özlem Tastan Bishop ₂₅ , Marnix H Medema ₂₇ , Ludger A Wessjohann _{30,

31} , Jutta Ludwig-Müller ₃

Affiliation

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

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.

中文翻译：

次级代谢物发现中的计算应用 (CAiSMD)：在线研讨会

我们报告了 2021 年 3 月 8 日至 10 日举行的在线开放获取研讨会“次级代谢物发现中的计算应用（CAiSMD）”的主要结论。来自学术界和工业界的特邀演讲者以及来自五大洲（非洲、亚洲、欧洲、南美洲和北美洲）参加了研讨会。研讨会强调了计算方法在寻找次级代谢物 (SM) 或天然产物 (NP) 作为潜在药物和药物先导物方面的潜在应用。在 3 天的时间里，这个在线研讨会的参与者收到了关于在“组学”时代探索 NP 发现的基于现代计算机的方法的概述。受邀专家进行主题演讲，培训参与者动手实践，并举行圆桌讨论。随后是口头报告，演讲者和观众之间进行了很多互动。选定的申请人（早期职业科学家）有机会在提交摘要后进行口头报告（15 分钟）并以快速演示的形式展示海报（5 分钟）。研讨会网站 (https://caismd.indiayouth.info/) 上提供的最终计划包括 4 场主题演讲 (KLs)、12 场口头报告 (OP)、2 场圆桌讨论 (RTD) 和 5 场实践会议(HS)。该会议报告还引用了计算生物学领域的计算生物学互联网资源，这些资源在研讨会区域之外使用，并将构成社区的长期宝贵资源。

更新日期：2021-09-06

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