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October 17, 2019
 
08:00-08:30
Welcome Refreshments / Registration Opens (Check-In and Badge Pick-Up)
08:30-10:00
Workshop: Structure Based Drug Design and Docking
Structure Family Search / Protein-Ligand Interaction Fingerprints / MOE Project / Docking / Pharmacophore Modeling
10:00-10:30
Morning Break
10:30-12:00
Workshop: De Novo Design and Library Generation
Scaffold Replacement / MedChem Transformations / Reaction-Guided Library Enumeration / R-Group Screening
12:00-13:00
Workshop Lunch
13:00-13:05
Opening Remarks
CHAIR: Mike Bodkin, Evotec
13:05-13:35
Discovery and conformational investigation of aryl 3-oxabicyclo[4.1.0]heptanes, bioisosteres for N-aryl morpholines, and their application in inhibitors of the PI3K-AKT-mTOR pathway
Heather Hobbs, Scientific Leader, Glaxo SmithKline
13:35-14:05
KITM: Medicinal chemistry story and structure based design observations
James Smith, Associate Principal Scientist, Oncology R&D, AstraZeneca Cambridge
14:05-14:35
A new class of RAS-effector protein-protein interaction inhibitors derived using an intracellular antibody fragment
Philip Fallon, Group Leader, Medicinal Chemistry, Domainex
14:35-15:05
Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity
Markus Kossner, Scientific Services Manager, Chemical Computing Group
15:05-15:35
Afternoon Break
CHAIR: Markus Kossner, Chemical Computing Group
15:35-16:05
MedChem EVOlution in practice
Andrew Brearley, Team Leader, Discovery Chemistry, Evotec (UK) Ltd.
16:05-16:35
A case study of academic drug discovery enabled by virtual screening
Henriette Willems, Senior Research Associate, ALBORADA Drug Discovery Institute, University of Cambridge
16:35-17:05
Almost square: the impact of oxetanes on compound design
Anders Johansson, Team Leader Chemistry Research and Early Development, Cardiovascular, Renal and Metabolism, AstraZeneca Gothenburg
17:05-17:35
Adventures into the Hypercube: Sherlock’s journey into latent chemical space
Mike Bodkin, Senior Vice President, Research Informatics, Evotec (UK) Ltd
17:35-17:45
Closing Remarks
17:45-18:45
Social Reception