Breaking barriers in drug discovery: the fusion of atomistic simulation and machine learning in computational biophysics | Biophysics Workshops in South Africa

Breaking barriers in drug discovery: the fusion of atomistic simulation and machine learning in computational biophysics

27 Mar 2024 (4:00 pm)

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27 Mar 2024 (5:00 pm)

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Abstract

In recent years, the field of drug design has undergone a remarkable transformation due to advancements in computer hardware and algorithms. This talk will explore how computational biophysics tools are driving this revolution, ultimately accelerating therapeutic discovery. The presentation will commence with an introduction to various computational biophysics tools utilized in drug design, providing attendees with a comprehensive understanding of the technological landscape shaping the field. Following this, specific examples will be presented to illustrate the profound impact of techniques such as molecular dynamics and enhanced sampling coupled with machine learning in drug design. These examples will highlight the unprecedented insights and efficiencies gained through the integration of computational methods into the drug discovery process. Drawing from my research group experiences, the talk will delve into the entire drug design pipeline, spanning from target identification to lead optimization and clinical trials. Research findings will be shared, elucidating key insights and successes achieved through the application of computational techniques. Lastly, the presentation will conclude with a discussion on the broader societal implications of employing these innovative approaches. By leveraging computational biophysics tools, we have the potential to address pressing societal challenges and advance the development of novel therapeutics, ultimately improving human health and well-being.

Speaker

Dr Daniel M Shadrack

The Nelson Mandela African Institution of Science and Technology

St John’s University of Tanzania

About

Dr. Daniel M. Shadrack, PhD, is a distinguished computational biophysicist, having earned his doctorate through a collaborative effort between ICTP in Trieste, Italy, and NM-AIST in Arusha, Tanzania. Following his doctoral studies, he continued his academic journey as a postdoctoral fellow at NM-AIST, contributing significantly to biophysics research under the umbrella of CREATES-FNS. Driven by a passion for advancing biophysics education, he has spent the last six years directing Biophysics schools across Africa, playing a pivotal role in training and mentoring young scientists throughout the continent. Presently, Dr. Shadrack holds the esteemed position of Director of Research, Innovation, and Consultancy at St John’s University of Tanzania, where his research group is dedicated to the development and application of cutting-edge computational biophysics techniques for drug discovery and development. With a rich publication record in esteemed SCI/SCIE journals and serving as a reviewer for top-tier publications including Nature, Elsevier, Royal Society of Chemistry, and Taylor & Francis, he is recognized as a leading authority in his field. Notably, Dr. Shadrack recently founded iPhytos, a groundbreaking biotech startup pioneering a formula for the treatment of enlarged prostate, which is currently undergoing phase II clinical trials, marking a significant milestone in the realm of medical innovation.

Selected recent publications

1.
Tuntufye, E. et al. In Silico Analysis of Vitamin D Interactions with Aging Proteins: Docking, Molecular Dynamics, and Solvation Free Energy Studies. ChemEngineering 8, 104 (2024). Cite
1.
Nebangwa, D. N. et al. Predictive Immunoinformatics Reveal Promising Safety and Anti-Onchocerciasis Protective Immune Response Profiles to Vaccine Candidates (Ov-RAL-2 and Ov-103) in Anticipation of Phase I Clinical Trials. Preprint at https://doi.org/10.1101/2024.05.06.592733 (2024). Cite
1.
Ntie-Kang, F. et al. The workshops on computational applications in secondary metabolite discovery (CAiSMD). Physical Sciences Reviews (2024) http://doi.org/10.1515/psr-2024-0015. Cite
1.
J. Shayo, M. et al. Drug repositioning identifies salvinorin A and deacetylgedunin (DCG) enriched plant extracts as novel inhibitors of Mpro, RBD–ACE2 and TMPRRS2 proteins. RSC Advances 14, 21203–21212 (2024). Cite

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About

The Biophysics in Africa Monthly Colloquium Series is a joint project of the African Light Source Foundation (AfLS), African Physical Society (AfPS), and the South African Institute of Physics (SAIP). SAIP is an adhering body of the International Union of Pure and Applied Biophysics (IUPAB). The colloquia are always on the last Wednesday of every month. In addition to participation by students and colleagues worldwide, we invite speakers from around the globe as well. For more information please feel free to contact us at colloquium.series@africanbiophysics.org