NCI Convenes Workshop on Rational Drug Discovery

The Developmental Therapeutics Program organized the NCI workshop on “Rational Drug Discovery” to further understand the rapidly evolving scientific and technological advancements that are shaping cancer drug discovery (October 18-19, 2021; agenda). This workshop brought together subject-matter experts from academia, industry, and federal agencies, each representing a diversity of skill sets, backgrounds, and institutions. The workshop included 18 presentations and 4 facilitated discussions in an interactive format with nearly 700 attendees. The recordings of the individual webinars are posted below.

Workshop Goals

• Review latest developments in the fields of structural biology, novel therapeutic modalities, target interrogation, and artificial intelligence (AI) in drug discovery
• Identify knowledge gaps, resource needs, and critical barriers in the field
• Provide the basis for NCI to better support the extramural community and accelerate progress toward the treatment of cancer
• Provide a forum to engage in a dialogue about discovering the next generation of cancer drugs

Workshop Sessions

• Structural biology
• Novel therapeutic modalities
• Target interrogation
• AI in drug discovery

Workshop Overview

Topic	Discussion Points
Structural Biology	From supramolecular complexes to breakthroughs in computational software: cryogenic-electron microscopy (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
Novel Modalities	Chemical degraders (via molecular glues), covalent inhibitors, epigenetic modifiers, targeting signaling metabolites
Target Interrogation	Single-cell transcriptomics, CRISPR in target discovery, emerging screening approaches
AI in Drug Discovery	Machine Learning/AI tools in drug discovery, algorithm development to support drug discovery, considerations in using AI for drug discovery

Workshop Recordings

	Session Information	Link to Recording
Day 1; Part 1:	NCI Welcome Artificial Intelligence in Drug Discovery Session - Presentations and Panel Discussion	Recording
Day 1; Part 2:	Keynote Lecture: Use of Data Science and AI for Target Selection in Oncology Tudor Oprea, MD, PhD Novel Therapeutic Modalities Session - Presentations and Panel Discussion	Recording
Day 2; Part 1:	Structural Biology Session - Presentations and Panel Discussion	Recording
Day 2; Part 2:	Keynote Lecture: In Situ Computational Microscopy Rommie Amaro, PhD Target Interrogation Session - Presentations and Panel Discussion Closing Remarks	Recording

Organizing Committee

For more information on the workshop presentations, please contact: Kasia Bourcier (katarzyna.bourcier@nih.gov), Anju Singh (anju.singh@nih.gov), or Sharad Verma (sharad.verma@nih.gov)