[METAPRINT: a metabolic fingerprint].
METAPRINT, a metabolic fingerprint based on predicted metabolic pathways and corresponding potential metabolites, has been developed. Calculated drug-likeness parameters (logP and MW) have been added into METAPRINT to achieve metabolic discrimination among the members of a chemical library. The application of METAPRINT in the design of cassette dosing experiments is demonstrated on a library of alpha-1a antagonists. Cassette design was performed by maximizing the intracassette Euclidean distances between compounds in METAPRINT space, using Metropolis Monte Carlo simulated annealing. Calculated distances in METAPRINT space were in accordance with experimental data.
Keserü
György Miklós
GM
Richter Gedeon Rt., Molekulatervezési Osztály, Budapest, Gyömrói út 19-21.-1103
Molnár
László
L
D000317:Adrenergic alpha-Antagonists / Q000737:chemistry; D009010:Monte Carlo Method; D004364:Pharmaceutical Preparations / Q000378:metabolism*; D012984:Software; D013329:Structure-Activity Relationship
D000317:Adrenergic alpha-Antagonists; D004364:Pharmaceutical Preparations