Enabling the Best Structure-Based Design Engine: an Expert Scientist

A session at JCUP IV

Thursday 6th June, 2013

5:15pm to 6:00pm (CJT)

Drug discovery scientists need interactive and intuitive software to enable design and hypothesis testing, driven by increasingly powerful, but still qualitative computational methods. We have many useful computational tools: molecular modeling, SAR visualization, physicochemical property prediction, DMPK prediction, database searching for crystal structures, conformational profiles, intermolecular interactions, in-house and commercially available compounds, virtual libraries of synthetically accessible compounds, and patents. Improvements in compute price/performance, modular software components, web services, and GUI technology are bringing "best of breed" tools to the drug discovery scientist's desktop. But drug discovery is done by teams: desktop modeling also needs to facilitate teams brainstorming and designing together. I will describe where desktop modeling is today and its likely next steps.

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Jeff Blaney

Computational Chemistry, Cheminformatics, Medicinal Chemistry bio from LinkedIn

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Japan Japan, Tokyo

6th7th June 2013

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Time 5:15pm6:00pm CJT

Date Thu 6th June 2013


Ohtemachi SunSky Room, Asahi Seimei Ohtemachi Building

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