When starting a drug(or agrochemical) hunting program one of the first vital steps is having compounds that bind to your target. Getting to this matter has been revolutionised in the last 15 years with three pieces of technology: virtual screening methods “good enough” to enrich screens by 10-50 fold, accessible compute resource via high powered desktops or increasingly as cloud resource, and databases of accessible well curated compounds. Now start-up companies and academic groups are adopting the strategy of “‘virtual screen, order compounds, low throughput testing” to generate the first hits for a project. The first compounds get the biology going and can demonstrate to investors or grant funding bodies the glimmer of progress for follow on funding. The grandparent of databases for virtual screening is ZINC. Initially a library of just over 700k compounds with 3D structures in 2005, currently ZINC15 is 120 million purchasable “drug-like” compounds.
An invaluable resource and a sign of how compound discovery is changing:
“ZINC − A Free Database of Commercially Available Compounds for Virtual Screening”
Irwin and Shoichet J. Chem. Inf. Model. (2005), 45, 177-182
With the follow up:
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