NCI Workshop on Rational Drug Discovery - Agenda


NCI workshop on Rational Drug Discovery - Final Program


Day 1
October 18, 2021 (10:00am – 5:00p EDT)
10:00am – 10:15am EDT NCI Welcome
Sharad Verma, PhD
Rose Aurigemma, PhD
James Doroshow, MD
10:15am – 12:45p EDT Artificial Intelligence (AI) in Drug Discovery
Chair: Marti Head, PhD (Oak Ridge National Labs)
Current session topics: Machine Learning/AI tools in drug discovery, Algorithm development to support drug discovery, Considerations in using AI for drug discovery


10:15am – 10:45am Open data and open science as drivers of innovation and knowledge, Andrew Leach, PhD (EBI)
10:45am – 11:15am AI in Drug Discovery - Some Aspects of Available Algorithms and Data, Andreas Bender, PhD (University of Cambridge)
11:15am – 11:45am IMPROVE-ing the comparison of AI-based Predictive Models of Therapeutic Response, M. Ryan Weil, PhD (Frederick National Laboratory)
11:45am – 12:15pm Combining AI and physics-based computational methods to inform discovery decisions, Vicki Feher, PhD (Schrödinger)


Panel Discussion
Andreas Bender, PhD (Univeristy of Cambridge)
Feixiong Cheng, PhD (Cleveland Clinic)
Artem Cherkasov, PhD (University of British Columbia)
Vicki Feher, PhD (Schrödinger)
Marti Head, PhD (Oak Ridge National Labs)
Andrew Leach, PhD (EBI)
M. Ryan Weil, PhD (Frederick National Laboratory)
12:45pm – 1:15p EDT


12:50pm – 1:05pm

1:15pm – 2:00p EDT Keynote Lecture
Use of Data Science and AI for Target Selection in Oncology
Tudor Oprea, MD, PhD (University of New Mexico)
2:00pm – 4:30p EDT Novel Therapeutic Modalities
Chair: Michelle Arkin, PhD (University of California, San Francisco)
Current session topics: PROTACs and chemical degraders, Covalent inhibitors, Protein-Protein stabilizing drugs


2:00pm – 2:30pm Functionalizing Covalent Binders, Nir London, PhD (Weizmann Institute)
2:30pm – 3:00pm 14-3-3 molecular glues, Eline Sijbesma, PhD (Ambagon Therapeutics)
3:00pm – 3:30pm Drugging the Undruggable with Molecular Glue, Mary Matyskiela, PhD (Neomorph)
3:30pm – 4:00pm Tissue Targeted Drug Discovery: Prospects in the Design of New Epigenetic Modifiers, Yomi Oyelere, PhD (Georgia Institute Technology)
4:00pm - 4:30pm The Chemical Logic of Signaling Metabolites, Alison Ondrus, PhD (California Institute Technology)


Panel Discussion
Michelle Arkin, PhD (University of California, San Francisco)
Fleur Ferguson, PhD (University of California, San Diego)
Nir London, PhD (Weizmann Inst.)
Mary Matyskiela, PhD (Neomorph)
Alison Ondrus, PhD (California Institute Technology)
Adeboyega Oyelere, PhD (Georgia Institute Technology)
Eline Sijbesma, PhD (Ambagon Therapeutics)
Day 2
October 19, 2021 (10:00am – 5:00p EDT)
10:00am – 12:30p EDT Structural Biology: From supramolecular complexes to breakthroughs in computational software
Chair: Hao Wu, PhD (Harvard)
Current session topics: Cryo-EM, Fragment based drug design with Cryo-EM, drug discovery via structural biology, structure prediction and protein design, new methods for solving Cryo-EM


10:00am – 10:30am "Cryo-EM of supramolecular complexes in HIV-1, a dissection of target-target interactions for drug discovery", Peijun Zhang, PhD (Oxford)
10:30am – 11:00am "Fragment Based Drug Discovery method: how drug candidates can be discovered once the target is chosen", Pamela Williams, D. Phil (Astex)
11:00am – 11:30am "Cryo-EM (meta)data processing in industry, with an artisanal touch", Alexis Rohou, PhD (Genentech)
11:30am – 12:00pm "High accuracy prediction and design of protein structures and interactions", David Baker, PhD (University of Washington)


Panel Discussion
David Baker, PhD (University of Washington)
Susan Lea, D. Phil (National Cancer Institute)
Marc Nicklaus, PhD (National Cancer Institute)
Alexis Rohou, PhD (Genentech)
Pamela Williams, D. Phil (Astex)
Hao Wu, PhD (Harvard)
Peijun Zhang, PhD (Oxford)
12:30pm – 1:00p EDT Break
1:00pm – 1:45p EDT Day 2 Keynote Lecture
In situ Computational Microscopy
Rommie Amaro PhD (University of California, San Diego)
1:45pm – 4:15p EDT Target Interrogation
Chair: Yolanda Sanchez, PhD (Dartmouth)
Current session topics: Single cell transcriptomics, CRISPR in target discovery, Emerging screening approaches


1:45pm – 2:15pm Target class approach to deubiquitinases, Sarah Buhrlage, PhD (Dana Farber)
2:15pm – 2:45pm Atlases as roadmaps to understanding tumors, Orit Rozenblatt-Rosen, PhD (Genentech)
2:45pm – 3:15pm High-throughput genomics for immunotherapy drug discovery, Ansuman Satpathy, MD, PhD (Stanford)
3:15pm – 3:45pm Drug Screening with Engineered 3D Tissue Models, Marc Ferrer, PhD (NCATS)


Panel Discussion
Marc Ferrer, PhD (NCATS)
Orit Rozenblatt-Rosen, PhD (Genentech)
Yolanda Sanchez, PhD (Dartmouth)
Ansuman Satpathy, MD, PhD (Stanford)
Min Shen, PhD (NCATS)
4:15pm – 4:30p EDT Closing Remarks
Rose Aurigemma, PhD (NCI)
Sharad Verma, PhD (NCI)