Subhas Chakravorty from GSK presented on the topic of "One-prot Pipeline Pilot Reactor for Virtual Molecular Design Using Traditional QSAR Approach." at our BIOVIA Conference. A great talk and voted as one of the favorites and informative.

Abstract of presentation

High Throughput Chemistry is a useful tool for fast hit expansion and SAR generation. Building block selection, particularly where there are a large number of available choices, can be a bottleneck. A Pipeline Pilot protocol has been constructed to select building blocks based upon specific chemical reactions and enumerate n-cycle array virtual libraries utilizing those building blocks. As part of the protocol, the building blocks and corresponding enumerated products are scored by a relevant and validated QSAR model for the ranking and selection of final building blocks for actual array synthesis. This QSAR approach allows for robust triaging of massive arrays representing billions of virtually enumerated products. The approach restricts the product space of the enumerated virtual library to only those compounds similar to an actual compound of known bioactivity; this concept is then extended to the initial building block space via Markush similarity. Building blocks are removed that are predicted to yield products with undesired molecular properties and activity against the therapeutic target or biology.

Watch the 19 minute video from that great presentation. 

drug discovery small molecule, cheminformatics 

Thank you, @SC  

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