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Last Updated: 12/07/2021

NCI Convenes Workshop on Rational Drug Discovery

Rational Drug Discovery October 18-19, 2021 Virtual Workshop

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 External Link
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 External Link
Day 2; Part 1:  Structural Biology Session - Presentations and Panel Discussion Recording External Link
Day 2; Part 2:  Keynote Lecture: In Situ Computational Microscopy
Rommie Amaro, PhD

Target Interrogation Session - Presentations and Panel Discussion

Closing Remarks
Recording External Link

Organizing Committee

Rose Aurigemma, PhD
Kasia Bourcier, PhD
Monica Cooper
Paul Grothaus, PhD
Rick Gussio, PhD

Tam Nguyen, PhD
Brian Peyser, PhD
Anju Singh, PhD
Sharad Verma, PhD

For more information on the workshop presentations, please contact: Kasia Bourcier (, Anju Singh (, or Sharad Verma (