A New Method for De Novo Bio-active Molecular Design
2000; Science Press; Linguagem: Inglês
ISSN
0567-7351
Autores Tópico(s)Chemistry and Chemical Engineering
ResumoA new De Novo method for bio - active molecular design is presented, which combines virtual bio -active structural generation with 3D - QSAR study. This method could generate a lot of highly diverse molecules and find bio - active lead compounds. The method is illustrated through a study on a set of fluorine - containing pesticides for and - gibberella. With the constraints of the pharmacophore obtained by DISCO, 53 virtual bio - active structures were generated, and their anti - gibberella activities were predicted by CoMFA. The 10 most active compounds were selected and screened by 3D - QSAR. The first one was investigated in depth by modifying and simplifying its structure. The results showed that the method was a feasible means for bio - active molecular design. It had high screen efficiency.
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