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8:00 am Morning Coffee


8:40 Chairperson’s Remarks

Carlos J. Camacho, Ph.D., Associate Professor, Computational Biology, University of Pittsburgh; Co-Founder & Co-Chairman, Scientific Advisory Board, Carmolex

8:45 Google™-Like Technologies as Alternative to Fragment-Based Drug Discovery

Carlos J. Camacho, Ph.D., Associate Professor, Computational Biology, University of Pittsburgh; Co-Founder & Co-Chairman, Scientific Advisory Board, Carmolex

We present a novel pharmacophore-based interactive screening technology that builds on the role anchor residues, or deeply buried hot spots, have in PPIs, to increase hit rates by redesigning these entry points with anchor-biased virtual multicomponent reactions (MCR). This chemistry delivers hundreds of millions of readily synthesizable novel compounds especially suitable to disrupt PPIs, which typically are not amenable to traditional small molecule intervention.

9:15 Identification of Novel Weak Agonists for PPARg through Virtual Screening

Anders Hogner, Ph.D., Associate Director, Computational Chemistry, CVMD Innovative Medicines, AstraZeneca

This presentation will give an overview of the hit identification process targeting PPARg at AstraZeneca using various virtual screening approaches. Crystal structures of the hits in complex with PPARg demonstrates (as predicted) that the compound utilizes a binding mode distinct from other classical PPARg ligands, presumably explaining the compound’s weak agonistic effect as well as the efficacy in inhibiting phosphorylation.

9:45 Sponsored Presentations (Opportunities Available)

10:15 Coffee Break in the Exhibit Hall with Poster Viewing


10:45 Structure-Based Design and Property Optimization of Potent and Selective Pyrazole Carboxamide Interleukin-2 Inducible T-Cell Kinase (ITK) Inhibitors for the Treatment of Inflammatory Diseases

Jason Burch, Ph.D., Scientist, Medicinal Chemistry, Genentech

X-ray crystallography and computational methods were used to evolve a double-digit nanomolar pyrazole carboxamide HTS hit into a selective sub-nanomolar ITK inhibitor (>300X potency improvement). Highlights included optimization of the pi-stacking and lipophilic interactions with the phenylalanine “sentinels” of the active site. Further evolution of this scaffold involved optimization of the pharmaceutical properties of the lead matter through the use of calculated properties (e.g. TPSA, solubility index) to guide target selection.

11:15 KEYNOTE PRESENTATION: Structures, Chemical Probes, New Biology, New Targets for Drug Discovery: Is This the Right Sequence?

Chas BountraChas Bountra, Ph.D., Head, Structural Genomics Consortium (SGC); Professor, Translational Medicine; Associate Head, Medical Sciences, University of Oxford

In my presentation, I will discuss our partnership with nine large pharmaceutical companies to generate structure enabled, freely available, chemical probes; our collaborations with a network of academic labs to use these probes to dissect biological and disease networks; our plans to further improve target validation by using patient derived primary cells, and a new initiative to advance new clinical candidates into Phase IIa studies, pre-competitively.

12:00 pm Close of Conference 

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