In this session, attendees choose a specific roundtable discussion to join. Each group has a moderator to ensure focused conversations around key issues within the topic. The small group format allows participants to informally meet potential collaborators, share examples from their work and discuss ideas with peers.


Protein-Protein Interactions

Topic: Degradation-induced Therapeutics

Moderator: Philip Chamberlain, D. Phil., Director, Structural and Chemical Biology, Celgene

  • Ubiquitin-mediated protein degradation strategies 
    (PROTACS, Degronimid, Cereblon modulator, other ‘molecular glue’, SNIPER)
  • Any stories or difficulties to share? Which technique to try first?
  • Hurdles to their therapeutic potential

Topic: Using Fragments for PPI Targets

Moderator: Chris Smith, Ph.D., Director, Medicinal Chemistry, COI Pharmaceuticals

  • Screening techniques
  • Hit rates
  • Binding mode information

Topic: DNA-Encoded Libraries

Moderator: Svetlana Belyanskaya, PhD, Scientific Leader, Encoded Library Technologies, R&D Platform Technology & Science, GSK Boston

  • Different types/approaches (i.e., DNA recorded, DNA templated libraries)
  • Current constraints on DNA-Encoded Libraries (DNA compatible chemistry, library diversity, selection methods)
  • Applications/target classes

Topic: New Biophysics Tool : Second Harmonic Generation

Moderator: Delphine Collin, PhD, Vice President, Discovery and Biophysics, HarkerBIO, LLC

  • Second Harmonic Generation Screening
  • Protein Design for SHG
  • Data Interpretation and Caveats

Inflammation and Autoimmune Inhibitors

Topic: Developing Kinase Inhibitors for Chronic Indications

Moderator: John Robinson, Ph.D., Director, Medicinal Chemistry, Array Biopharma

  • Utility of kinase selectivity profiling data
  • Safety assessment as an experiment rather than a progression gateway
  • Integrating PK/PD to predict safety margins

Topic: Targeting Innate Immunity

Moderator: Daniel J. Cua, PhD, Group Leader, IMR Pathway Biology, Merck Research Laboratories, Palo Alto

  • Challenges targeting RORg
  • Other promising targets in IL17 pathway
  • Safety concerns
  • Animal models

Kinase Inhibitor Chemistry

Topic: Increasing Target Residence Time for Kinase Inhibitors

Stefan Laufer, PhD, Chairman, Pharmaceutical & Medicinal Chemistry, Pharmacy & Biochemistry, University of Tuebingen

  • How long is long enough?
  • Type-1, 1.5, 2, covalent reversible, irreversible inhibitors
  • Warheads beside acrylamides
  • On/off rates, methods to determine

Topic: Allosteric Kinases Inhibitors

Moderator: Ravi G. Kurumbail, Ph.D., Research Fellow and Structural Biology Laboratory Head, Pfizer

  • Why do we care about allosteric kinase inhibitors?
  • Which screening methods have been most fruitful for identification of allosteric kinase inhibitors?
  • Do allosteric kinase inhibitors possess similar efficacy as ATP-competitive inhibitors?
  • What are some of the most useful panels to assess kinome selectivity of allosteric inhibitors?

Drugging the Undruggable

Daniele Andreotti, Director, Head, Medicinal Chemistry 3; Drug Design and Discovery, Evotec

  • Current approaches and potential strategies to opening up more targets to drug development
  • What strategies are amenable to hit identification in the absence of structural information?
  • How chemical library design is evolving to meet the specific challenges of post-genomic drug discovery

GPCR-Targeted Drug Design

Topic: Biased GPCR Signaling

Moderator: David Sykes, MS, Experimental Officer, Laboratory of Dmitry Veprintsev, Molecular and Cellular Pharmacology, University of Nottingham

  • Are biased medicines already on the market and what have been the main challenges to their discovery?
  • What are guidelines for obtaining robust measurements of signaling bias?
  • What are the most efficient and effective technologies/methods available for screening biased ligands?

Topic: Biophysical Approaches to GPCR Drug Discovery

Moderator: Phillip Schwartz, Ph.D., Senior Scientist, Biophysical Chemistry, Takeda

  • Physiological or mimetic, in what matrices should GPCRs be placed for biophysical characterization?
  • Promising new technologies to study GPCR-drug interactions
  • Fragment screening GPCRs: best methods and practices

Fragment-Based Drug Discovery

Topic: Integrating HTS and Fragment Leads

Moderator: Huifen Chen, PhD, Senior Scientist, Department of Discovery Chemistry, Genentech

  • Deciding whether to screen Fragment v. HTS library or both
  • Prosecuting hits derived from both, Fragment and HTS screen
    • One team or two separate team of chemists?
    • Simultaneous data collection?
  • Sharing examples or lessons learned

Topic: X-ray Crystallography for FBDD

Moderator: Jenny Viklund, Director, Protein Science and Drug Design, Sprint Bioscience

  • X-ray Crystallography as a primary fragment-based screen: pros and cons
  • How to proceed in the absence of an x-ray structure
  • New techniques and challenges

Topic: Fragment-Based Libraries

Phil Cox, PhD, Senior Principal Scientist, Chemistry Group Leader, Discovery Chemistry and Technology, AbbVie, Inc.
Justin Dietrich, PhD, Senior Scientist III, Discovery Chemistry and Technology, AbbVie, Inc.

  • Revamping libraries – what have we learned?
  • When to use which type of library?
  • Pros and cons of various commercial libraries


Ubiquitin Proteosome System Inhibitors

Topic: Novel Targets for Cancer in the Proteostasis Space

Moderator: Alexander Statsyuk, PhD, Assistant Professor, Department of Pharmacological and Pharmaceutical Sciences, University of Houston

  • Biological insights into the Ubiquitin Proteasome System pathway
  • Target validation approaches for novel proteostasis targets
  • Emerging proteostasis targets

Topic: Small Molecule Immune-Oncology Drugs: Ready for First-Line Therapy?

Moderator: Tauseef R. Butt, PhD, President and CEO, Progenra, Inc.

  • Can biomarkers be developed to identify treatable patients and monitor therapy?
  • Can they be combined with other immune-oncology drugs and/or drugs that act directly on the tumor to achieve maximum efficacy?
  • How can the unleashed immune effect be tempered to minimize side effects?

Small Molecules for Cancer Immunotherapy

Topic: Exploring Diverse Target Classes for Cancer Immunotherapy

Moderator: Murali Ramachandra, PhD, CSO, Aurigene Discovery Technologies Limited

Enzyme targets vs. protein-protein interactions and approaches to target them

  • Immuno-metabolism targets
  • Kinase inhibitors for immunotherapy
  • TLRs
  • Chemokines

Topic: The Chemistry of Small Molecule Immunomodulators in the Clinic

Moderator: David Ferguson, PhD, Professor, Medicinal Chemistry, University of Minnesota

  • Single agents
  • Vaccine adjuvants
  • Combination therapies
  • Drug delivery and formulation

Macrocyclics and Constrained Peptides

Topic: Conformational Searching and Macrocycles

Moderator: Maxwell D. Cummings, PhD, Senior Principal Scientist, Computational Chemistry, Discovery Sciences, Janssen R&D 
Paul Hawkins, PhD, Head, Scientific Solutions, OpenEye Scientific Software

  • Is the binding mode known, suspected or unknown?
  • Selection of conformers and conformer sets: energy, RMSD, properties…
  • Aspects of computational search methods relevant to macrocycles

Topic: Lead ID using Macrocycle Libraries

Moderator: Adrian Whitty, PhD, Associate Professor of Chemistry, Boston University

  • What properties define a good macrocycle screening hit?
  • What's represents good potency, and does this depend on library chemistry?
  • Specialized/biased versus general purpose libraries

Topic: The Future Role of Macrocycles in Drug Discovery

Moderator: Mark Parisi, Executive Director, ASINEX

The interest in macrocycles has grown greatly over the past few years: the number of macrocyclic platform companies has grown from 2 to 20+, interest from academia to pharma has increased significantly, computational chemistry has contributed by creating and refining “new rules,” etc. Can we project where we are headed given the current situation? Join this table to discuss:

  • Macrocycles: the past, present, and future
  • Incorporating macrocyclic chemistry into screening strategy
  • Applying filters: Ro5, bRo5, or no Ro5 (among other filters….)?

Targeting Complex Membrane Proteins

Topic: What Role can Electron Microscopy play in Therapeutic Development?

Moderator: Stephen Muench, PhD, Assistant Professor, Department of Membrane Biology, School of Biomedical Sciences, University of Leeds

  • What is the future outlook for single particle cryo Electron Microscopy (cryo-EM)?
  • What structural information can be obtained by cryo-EM and how does it complement existing techniques?
  • What challenges remain in the cryo-EM field?
  • How can we obtain more "native" like membrane protein structures that better reflect the structure we wish to target?

Topic: SMALP/Nanodisc Technology for Membrane Proteins

Moderator: Ilia Denisov, PhD, Senior Research Scientist, Laboratory of Stephen Sligar, Department of Biochemistry, University of Illinois

  • Similarities and differences of lipid interactions with SMA (styrene-maleimide polymers) v. MSP (membrane scaffold proteins) nanodiscs
  • Advantages and limitations of SMALP particles and MSP nanodiscs in solution
  • Possible applications of SMA and MSP in biotechnology and medicine
  • Future directions and problems

Topic: Commonalities and Differences among Membrane Proteins (receptors, transporters, ion channels) for Structure-Based Design

Sid Topiol, PhD, CSO, 3D-2drug, LLC; New Jersey Institute of Technology

  • Experimental structure determinations
  • Characteristics of different targeted agents (activators, inhibitors, allosteric modulators, bias)
  • Protein site of action considerations