演講快訊

2021
10.08

Forging Structural Biophysics Methods and Deep-learning Approaches for Drug Discovery

林榮信 教授

時間:2021年10月08日 (五) 15:10 PM
主持人:游聲盛 教授
講者:林榮信 教授
服務單位:中央研究院 應用科學研究中心
講題:Forging Structural Biophysics Methods and Deep-learning Approaches for Drug Discovery
地點:93406 & Webex線上同步(實體&線上同步進行)

摘要 :

In this seminar, I will summarize a few recent endeavors of my lab that aim to enhance the coupling between the structural biophysical methods and computational approaches for drug discovery-related studies. Recently, we developed a new computational scheme for evaluating the standard free energy of binding for biomolecular systems, based on calculation of the potential of mean force (PMF) from umbrella simulations along the reaction coordinates of the curvilinear dissociation pathway. We provided a theoretical framework based on statistical mechanics of binding equilibrium for such simulations. A simple variational principle is applied to determine the lower bound PMF, which is subsequently used to derive the standard free energy of binding. The theoretical predicted binding free energies for the benchmark systems agree excellently with the experimental value. Our approach has also been used to discriminate the decoys from protein-protein docking studies. We have also applied this method to protein-small molecule and protein-peptide systems for cancer drug design. I will also present our recent work on using various recent machine learning and deep learning approaches for constructing models for predicting the binding free energy of protein-ligand complexes, which is the core engine for molecular docking methods. Finally, I will give a few examples for how well such computational approaches can reproduce the recent experimental results for compounds targeting the SARS-CoV-2 virus proteins for fighting against COVID-19 and some possible applications for further drug discovery.

學經歷 :

Education

2000/1 Ph.D. in Biophysics, Forschungszentrum Jülich/University of Duisburg, Germany

1992/6 M.Sc. in Physics, National Taiwan University

1990/6 B.Sc. in Physics, National Taiwan University

 

Professional Experiences

04/2021–Present Executive Officer, Thematic Center for Intelligence Medicine, Biomedical Translation Research Center, Academia Sinica
11/2020–Present Deputy Director, Biomedical Translation Research Center, Academia Sinica
11/2020 -Present Jointly-Appointed Research Fellow, Biomedical Translation Research Center, Academia Sinica
01/2020 -Present Panel member of Department of Natural Sciences and Sustainable Development, Ministry of Science and Technology
04/2019 -Present Editorial Board of Chinese Pharmacopeia, Ministry of Health and Welfare
02/2019–10/2020 Deputy Director, Research Center for Applied Sciences, Academia Sinica
01/2015–10/2020 Executive Officer, Thematic Center for Biomedical Applications, Research Center for Applied Sciences, Academia Sinica
02/2016 -03/2016 Visiting Scholar, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego, U.S.A. 
07/2014 -Present Research Fellow, Research Center for Applied Sciences, Academia Sinica
07/2014 -Present Jointly-Appointed Research Fellow, Institute for Biomedical Sciences, Academia Sinica
08/2016 -Present Jointly-Appointed Professor, School of Pharmacy, College of Medicine, National Taiwan University
08/2015 -Present Jointly-Appointed Professor, College of Engineering, Chang-Gung University
02/2004 -07/2010 Jointly-Appointed Assistant Research Fellow, Institute of Biomedical Sciences, Academia Sinica
02/2003 -07/2006 Assistant Professor, School of Pharmacy, College of Medicine, National Taiwan University
12/2002 -01/2003 Visiting Scholar, Computing Centre, Academia Sinica, Taiwan
09/2002 -11/2002 Visiting Scholar, Institute for Biological Information Processing (IBI-2), Forschungszentrum Jülich, Germany
09/2000 -08/2002 Bioinformatics Specialist, Howard Hughes Medical Institute, University of California at San Diego, U.S.A
01/2000 -09/2000 Postdoctoral researcher, John von Neuman Institute for Computing, Forschungszentrum Jülich, Germany