Once upon a time, individual compounds made in drug discovery programs were precious. They were designed and computationally researched as heavily as possible before moving to synthesis. With the advents of truly high throughput synthesis and combinatorial chemistry, many chemists cut to the chase and began moving right from large scale digital library enumeration to virtual screening to synthesis to biological testing. This left many down-stream production issues like ADME, solubility, crystallization, shelf-stability via polymorph understanding to be handled later – often preventing a lead from moving further downstream, after substantial investment.<br/><br/>However, we are seeing a shift back to moving as much as of the down-stream production issues to up front in silico approaches as possible. Understanding how successfully synthesized and crystallized small molecules interact with each other, and informatically defining their interactions affords us a rich and very realistic cheat-sheet to transform medicinal chemistry programs.<br/><br/>This presentation, timed to coincide with the end of the 50th anniversary year of the Cambridge Structural Database, will reveal how structural chemistry insights have helped in recent drug discovery programs, on the entire journey from identifying hits to ensuring stable polymorphs.

Forgotten value of small molecule crystal structures in molecular design

251st National Meeting (2016)

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