PowerMV: a software environment for molecular viewing, descriptor generation, data analysis and hit evaluation.
Ideally, a team of biologists, medicinal chemists and information specialists will evaluate the hits from high throughput screening. In practice, it often falls to nonmedicinal chemists to make the initial evaluation of HTS hits. Chemical genetics and high content screening both rely on screening in cells or animals where the biological target may not be known. There is a need to place active compounds into a context to suggest potential biological mechanisms. Our idea is to build an operating environment to help the biologist make the initial evaluation of HTS data. To this end the operating environment provides viewing of compound structure files, computation of basic biologically relevant chemical properties and searching against biologically annotated chemical structure databases. The benefit is to help the nonmedicinal chemist, biologist and statistician put compounds into a potentially informative biological context. Although there are several similar public and private programs used in the pharmaceutical industry to help evaluate hits, these programs are often built for computational chemists. Our program is designed for use by biologists and statisticians.
Liu
Kejun
K
National Institute of Statistical Sciences, P.O. Box 14006, Research Triangle Park, North Carolina 27709, USA.
Feng
Jun
J
Young
S Stanley
SS
D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000379:methods*; D008956:Models, Chemical; D015394:Molecular Structure; D016296:Mutagenesis; D012984:Software