493016-03-8Relevant articles and documents
Discovery of inhibitors of the pentein superfamily protein dimethylarginine dimethylaminohydrolase (DDAH), by virtual screening and hit analysis
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.
, p. 3953 - 3956 (2007)
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.
