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December 6, 2018
 
08:00-08:30
Morning Coffee
Registration (check-in and badge pick-up)
08:30-10:00
Structure-Based Drug Design
Pharmacophore Modeling / Docking / Fragment-based Design / Scaffold Replacement / R-Group Screening / Project Search / Protein-Ligand Interaction Fingerprints
10:00-10:30
Morning Break
10:30-12:00
Ligand-Based Drug Design and SAR Analysis
R-Group Profiles and Analysis / MOEsaic / MMP Analysis / Descriptor Calculations / Conformational Searching / Molecular Alignments / Pharmacophore Modeling and Searching / Diversity Analysis
12:00-13:00
Workshop Lunch
13:00-13:30
Registration (check-in and badge pick-up)
13:30-13:35
Opening Remarks
Alain Deschenes, Director of Scientific Services, Chemical Computing Group
13:35-14:05
Of solvated pockets, magic methyl groups & compchem methods to tackle them 
Torsten Herbertz, Director, Computational Chemistry, FORMA Therapeutics
14:05-14:35
Discovery of a GPR40 Superagonist – the Impact of α-Fluorination on the Aryl Propionic Acid 
Hui Huang, Senior Principal Scientist, Janssen
14:35-15:05
Structure Based Optimization Of TYK2 Pseudokinases Inhibitors From A DNA Encoded Library 
Gang Yao, Drug Design and Selection, Medicinal Science & Technology, GlaxoSmithKline
15:05-15:35
Structure-Based Predictions of CYP Selectivity, Reactivity, and Regioselectivity 
Michael Drummond, Scientific Applications Manager, Chemical Computing Group
15:35-16:05
Afternoon Break
16:05-16:35
MicroCycle: Re-investigating Early Medicinal Chemistry
Jonathan Grob, Scientist II, Novartis
16:35-17:05
The Discovery of an IRAK4 Clinical Candidate from Fragment-Based Drug Design 
Frank Lovering, Director, Computational Chemistry, Pfizer
17:05-17:35
Discovery of a Macrocyclic Peptide Inhibitor (BMS-986189) of Programmed Death-Ligand 1 (PD-L1) 
Paul Scola, Research Fellow, Bristol Myers Squibb
17:35-18:05
Importance of Making Early Dose Predictions and Half-Life Optimization Strategy 
Hakan Gunaydin, Principal Scientist, Relay Therapeutics
18:05-18:10
Closing Remarks
18:10-19:10
Social Reception