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[White paper] High Throughput Quantum Chemistry for Drug Discovery - Towards Reaction Screening

   by Peter Jarowski    3662
[White paper] High Throughput Quantum Chemistry for Drug Discovery - Towards Reaction Screening

In the domain of drug discovery, there can be a world of difference between a computer-generated hit compound, which is predicted to bind well to a drug target and what can be reliably synthesized at scale, or indeed synthesized at all. This discrepancy has been a lingering point of discord between the Discovery and R&D efforts in the chemical industry. Computer-aided drug design (CADD) has become an increasingly valuable tool by providing essential screening data and unique insight into drug action and mechanism, but it does not model the more complex world of chemical reactivity and synthetic chemistry.