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Computational and AI methods for ligand discovery and optimization

January 11, 2021, 10:00 am EDT / 4:00 pm CEST

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Program

Host and moderator: Andrew Leach (EMBL-EBI)

5 min
Andrew Leach (EMBL-EBI)
Welcome and introduction
15 min
Tudor Oprea (University of New Mexico Health Sciences Center)
The druggable genome and target classes
15 min
Melanie Schneider (EMBL-EBI) 
Target tractability: a key decision point in drug discovery
15 min
Brian Shoichet (UCSF)
Ultra large scale virtual screening
15 min
Wendy Cornell (IBM)
Protein structure-informed deep learning for atomistic drug design
15 min
John Cuozzo (ZebiAI)
Structure independent ML-based probe discovery for undrugged targets
15 min
Kate Stafford (Atomwise)
Converting Virtual Screening Hits to Leads: Machine Learning for Optimization and Selectivity​ Prediction

BIO SKETCHES

Headshot of Andrew Leach

Andrew Leach (EMBL-EBI)

Andrew Leach is head of Chemical Biology and head of Industry Partnerships at EMBL-EBI. His team develops and manages ChEMBL, EMBL-EBI’s database of quantitative small-molecule bioactivity data focused in the area of drug discovery. The group is involved in various other collaborative projects such as Open Targets and Illuminating the Druggable Genome, both of which are concerned with target selection and prioritization.

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Headshot of Tudor Oprea

Tudor Oprea (University of New Mexico Health Sciences Center)

Tudor Oprea is Professor of Medicine, Pharmaceutical Sciences and Chemistry and Chemical Biology; and Division Chief, Translational Informatics, at the Department of Internal Medicine, University of New Mexico Health Sciences Center (New Mexico, USA); and Guest Professor at the universities of Gothenburg (Sweden) and Copenhagen (Denmark).

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Headshot of Melanie Schneider

Melanie Schneider (EMBL-EBI)

Melanie Schneider is a Protein Computational Scientist in the ChEMBL team at EMBL-EBI, Cambridge, UK. Her current research is focussed on the development of methods to assess target tractability, as part of the Open Targets consortium.

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Headshot of Brian Shoichet

Brian Shoichet (UCSF)

Brian Shoichet is Professor in the Department of Pharmaceutical Chemistry at UCSF. His lab seeks to discover chemical reagents that can illuminate biological problems by exploiting protein structures to predict new reagents and therapeutic leads (structure-based ligand discovery). A focus of his research is the discovery of reagents to modulate G-Protein Coupled Receptors (GPCRs).

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Headshot of Wendy Cornell

Wendy Cornell (IBM)

Wendy Cornell is IBM Research Strategy Lead for Drug Discovery, responsible for guiding efforts across the IBM Research Labs to develop innovative capabilities for drug discovery and repurposing. In addition, she serves as Manager of the Yorktown Heights, NY-based Drug Discovery Technologies team, leading a group of simulation and AI experts in the development of next-generation tools to support small molecule and biologic design with an emphasis on exploiting protein structure and dynamic information. 

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Headshot of John Cuozzo

John Cuozzo (ZebiAI)

John Cuozzo is currently senior vice president in Drug Discovery at ZebiAI Therapeutics. ZebiAI Therapeutics is focused on applying machine learning (ML) at all stages of small molecule drug discovery to accelerate target validation and advance new therapeutics for unmet medical needs.

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Headshot of Kate Stafford

Kate Stafford (Atomwise)

Kate Stafford is a senior scientist at Atomwise in the San Francisco bay area. She received her PhD from Columbia University and did her postdoctoral work at UCSF, and has been a part of the Atomwise cheminformatics team since 2017.

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