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Presented By: Center for the Discovery of New Medicines - CDNM

U-M Drug Discovery Seminar - Present and Futuristic Collaborative Drug Discovery Informatics Innovations (CDD Vault + Bioassay Express)

Barry Bunin, Ph.D.

Collaborative Drug Discovery (CDD) provides trailing innovation for today's chemical and biological data needs, differentiated by ease-of-use and superior collaborative data sharing workflows. Within the CDD Vault software, Activity & Registration, Visualization, Inventory, and ELN capabilities all address today's markets. Secure, web-based collaborative technologies are especially applicable to the informatics needs of (and broadly used by) public-private-partnerships (PPPs). Web-based platforms are a natural fit for collaboration due to the economic, architectural, and design benefits of a single platform that transcends any one organization's solo requirements. In contrast to the CDD Vault for today's collaborations, CDD's Research Informatics Group invents bleeding edge technologies for tomorrow's needs. For example, open source descriptors and model sharing capabilities allow for platform-independent collaborations, even for sensitive data and IP, with groups reticent to share. CDD and Pfizer have demonstrated that these open source descriptors and models were statistically similar to commercial models (http://www.ncbi.nlm.nih.gov/pubmed/20693417). The main idea is to democratize model building to engage experimentalists to actually want to use models. As a second example, the recently developed BioAssay Express (BAE) technology streamlines the conversion of human-readable assay descriptions to computer-readable information. Here the main idea is to allow researchers to easily search and combine similar bioassay protocols, even though those similarity searches are much more difficult than Tanimoto (Jaccard) chemical and biological sequence similarity searches. BAE uses semantic standards to mark up bioprotocols, which unleashes the full power of informatics technology on data that could previously only be organized by crude text searching (https://peerj.com/articles/cs-61/). These two newer web-technologies may be used not only with the CDD Vault, but also with other commercial, academic, or government built software tools. All open source components are in GitHub.

Barry A. Bunin, Ph.D. is the CEO of Collaborative Drug Discovery. Prior to CDD, Dr. Bunin was an Entrepreneur in Residence with Eli Lilly & Co. Dr. Bunin is on a patent for Kyprolis™ (carfilzomib) for Injection, a proteasome inhibitor that received accelerated FDA approval for the treatment of patients with multiple myeloma. Dr. Bunin was the founding CEO, President, & CSO of Libraria (now Eidogen-Sertanty). At Libraria, Dr. Bunin led a team that integrated exhaustive reaction capture (synthetic chemistry) with gene-family wide SAR capture (medicinal chemistry). On the scientific side, he co-authored "Chemoinformatics: Theory, Practice, and Products" (Springer-Verlag), a text that overviews modern chemoinformatics technologies, and "The Combinatorial Index" (Academic Press), a widely used text on high-throughput chemical synthesis. In the lab, Dr. Bunin did medicinal synthetic chemistry developing patented new chemotypes for protease inhibition at Axys Pharmaceuticals (now Celera) and RGD mimics to inhibit GP-IIbIIIa at Genentech. Dr. Bunin received his B.A. from Columbia University and his Ph.D. from UC Berkeley, where he synthesized and tested the initial 1,4-benzodiazepine libraries with Professor Jonathan Ellman.

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