NIHでコンピュータ創薬のワークショップが開催されて、すべての講演を視聴することができます。AI/機械学習を利用した創薬に興味のある初心者からエキスパートまでを対象とした実践的なワークショップです。
In silico Drug Discovery Workshop
hosted by the NCATS Assay Guidance Manual Program
Wednesday, October 23, 2024 – Thursday, October 24, 2024 ~ Virtual (All times are in ET)
Wed, Oct 23, 2024, 11:00 AM EDT – Thu, Oct 24, 2024, 5:15 PM EDT
このワークショップのプログラムの画像版と、講演動画へのリンク、内容の説明が以下のサイトにあります。
https://site.corsizio.com/event/6628253bbb1a2115c082af51
pdf版のプログラムはこちらからダウンロードできます。
https://raw.githubusercontent.com/ncats/agm-event-images/main/In%20silico%20Drug%20Discovery%20Workshop_Agenda.pdf
動画のリンクはこちらです。
１日目の動画リンク
https://videocast.nih.gov/watch=55158
2日目の動画リンク
https://videocast.nih.gov/watch=55159
例によって、どちらの動画もダウンロードできます。
プログラムを以下にコピペしておきますので興味がある講演を見るとよいでしょう。字幕もダウンロードできます。
AGENDA: Day 1
11:00 AM Introductory Comments
Joni Rutter, National Center for Advancing Translational Sciences (NCATS), National Institutes of Health (NIH)
Kimberly Sciarretta, Biomedical Advanced Research and Development Authority (BARDA)
11:20 AM Overview of Workshop Objectives
Sarine Markossian and Alexey Zakharov, NCATS, NIH
11:30 AM Keynote: Computer-Aided Drug Discovery Then and Now
Martha S. Head (Marti), Amgen Inc.
12:15 PM Lunch
12:45 PM Session 1: Data sourcing for in silico drug discovery
Chair: Sarine Markossian, NCATS
12:45 PM 15 Years of ChEMBL: Challenges & Opportunities
Barbara Zdrazil, European Bioinformatics Institute (EMBL-EBI)
1:15 PM Protein Data Bank: From Two Epidemics to the Global Pandemic to mRNA Vaccines and
Paxlovid
Stephen K. Burley, Rutgers
1:45 PM Break
2:00 PM Session 2: In silico methodologies used in drug discovery
Chair: Alexander Tropsha, University of North Carolina Chapel Hill
2:00 PM Cartography-Guided Exploration of (Ultra)Large Chemical Spaces
Alexandre Varnek, The University of Strasbourg
2:30 PM De novo Design
Gisbert Schneider, ETH Zürich
3:00 PM Synthesis-Aware Library Design and Optimal Experimental Design
Connor W. Coley, Massachusetts Institute of Technology (MIT)
3:30 PM Physics-Based Modeling in Drug Discovery
John D. Chodera, Memorial Sloan-Kettering Cancer Center
4:00 PM Break
4:15 PM Session 3: Applications of in silico methodologies in drug discovery
Chair: Shyam Rele, BARDA
4:15 PM Applying Artificial Intelligence in a Small Drug Discovery Company
Sean Ekins, Collaborations Pharmaceuticals, Inc.
4:45 PM From Concept to Clinic: Discovery of a non-CDN STING Agonist Using QM, MD, and ML
Woody Sherman, Psivant Therapeutics
5:15 PM Summary of Day 1 and Adjourn
AGENDA: Day 2
11:00 AM Session 3: Applications of in silico methodologies in drug discovery (continued)
Chair: Shyam Rele, BARDA
11:00 AM Industrializing Early Drug Discovery at Scale
Marissa Saunders, Recursion Pharmaceuticals
11:30 AM End-to-End Drug Discovery and Development Using Generative AI and Robotics
Alex Zhavoronkov, Insilico Medicine
12:00 PM Lunch
12:30 PM Session 4: Emerging trends in in silico drug discovery
Chair: Alexey Zakharov, NCATS
12:30 PM Understanding the Chameleonicity and Permeability of PROTACs Using Molecular
Dynamics Simulations, Markov Models, and Deep Learning
Bryn Taylor, Johnson & Johnson Innovative Medicine
1:00 PM Data Generation in Support of Computational Drug Discovery
Cheryl H Arrowsmith, University of Toronto
1:30 PM Human-AI-Robot Collaboration to Accelerate Materials and Molecular Discovery
Milad Abolhasani, North Carolina State University
2:00 PM Design of New Protein Functions Using Deep Learning
David Baker, University of Washington
2:30 PM Break
3:00 PM Panel Discussion: Bridging the gaps in translation
Chair and moderator: Rommie Amaro, University of California San Diego (UCSD)
Panelists: Pat Walters, Relay Therapeutics; Russ B Altman, Stanford University; Joel Karpiak, GSK; Martha S. Head
(Marti), Amgen Inc.
3:00 PM Introduction to the Session and Challenges Ahead
Rommie Amaro, UCSD
3:20 PM Benchmarking Machine Learning Models in Drug Discovery – You’re Probably Doing It
Wrong
Pat Walters, Relay Therapeutics
3:40 PM Large Language Model Evaluation of Regulatory Submissions
Russ B Altman, Stanford University
4:00 PM Team Environment for Better Translation
Joel Karpiak, GSK
4:20 PM Discussion and Q&A
5:00 PM Closing Session: Summary of Discussions and Perspectives on the Challenges Ahead
Alexey Zakharov, NCATS; Alexander Tropsha, UNC Chapel Hill; Rommie Amaro, USCD
5:15 PM Closing Statement and Adjourn