Bioorganic and Medicinal Chemistry Letters p. 3953 - 3956 (2007)
Update date:2022-09-26
Topics:
Hartzoulakis, Basil
Rossiter, Sharon
Gill, Herpreet
O'Hara, Bernard
Steinke, Emily
Gane, Paul J.
Hurtado-Guerrero, Ramon
Leiper, James M.
Vallance, Patrick
Rust, Judith Murray
Selwood, David L.
An efficient process for the discovery of inhibitors of DDAH enzymes, without the requirement for high throughput screening, is described. Physicochemical filtering of a 308,000-compound library according to drug likeness followed by reciprocal nearest neighbour selection produced a representative subset of 35,000 compounds. Virtual screening on a dual processor PC using FlexX, followed by biological screening, identified two hit series. Similarity searches of commercial databases and chemical re-synthesis of pure compounds resulted in SR445 as an inhibitor of Pseudomonas aeruginosa DDAH at 2 μM.
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