The impact of informatics and computational chemistry on synthesis and screening.
High-throughput synthesis and screening technologies have enhanced the impact of computational chemistry on the drug discovery process. From the design of targeted, drug-like libraries to 'virtual' optimization of potency, selectivity and ADME/Tox properties, computational chemists are able to efficiently manage costly resources and dramatically shorten drug discovery cycle times. This review will describe some of the successful strategies and applications of state-of-the-art algorithms to enhance drug discovery, as well as key points in the drug discovery process where computational methods can have, and have had, greatest impact.
Manly
Charles J.
CJ
Neurogen Corporation, 35 Northeast Industrial Rd, 06405, Branford, CT, USA
Louise-May
Shirley
S
Hammer
Jack D.
JD