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
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
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
Heather Hobbs, Scientific Leader,
13:35-14:05
KITM: Medicinal chemistry story and structure based design observations
James Smith, Associate Principal Scientist, Oncology R&D,AstraZeneca Cambridge
James Smith, Associate Principal Scientist, Oncology R&D,
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
Philip Fallon, Group Leader, Medicinal Chemistry,
14:35-15:05
Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity
Markus Kossner, Scientific Services Manager,Chemical Computing Group
Markus Kossner, Scientific Services Manager,
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.
Andrew Brearley, Team Leader, Discovery Chemistry,
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
Henriette Willems, Senior Research Associate,
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
Anders Johansson, Team Leader Chemistry Research and Early Development, Cardiovascular, Renal and Metabolism,
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
Mike Bodkin, Senior Vice President, Research Informatics,
17:35-17:45
Closing Remarks
17:45-18:45
Social Reception