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Substructure filters

Most practical implementations of drug-likeness use a computational model which takes as input the molecular structure, together with various properties, and predicts whether the molecule is drug-like or not. Some of these models may be very simple, such as a series of substructural filters. Only those molecules which pass all of these filters are output, Such filters can be used to eliminate molecules that contain inappropriate functionality. [Pg.729]

Practically, the stability issue is addressed mostly by the application of substructural filters to remove compounds with known labile and reactive functionality. Several sets of substructure filter sets published share a large degree of overlap (13, 14). [Pg.215]

BaeM IB, Holloway GA (2010) New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J Med Chem 53 2719-2740... [Pg.100]

See other pages where Substructure filters is mentioned: [Pg.457]    [Pg.503]    [Pg.330]    [Pg.17]    [Pg.21]    [Pg.36]    [Pg.37]    [Pg.38]    [Pg.44]    [Pg.44]    [Pg.45]    [Pg.51]    [Pg.55]    [Pg.226]    [Pg.315]    [Pg.271]    [Pg.284]    [Pg.208]    [Pg.225]    [Pg.246]    [Pg.41]    [Pg.11]    [Pg.46]    [Pg.69]    [Pg.378]    [Pg.384]    [Pg.385]    [Pg.391]    [Pg.35]    [Pg.281]   
See also in sourсe #XX -- [ Pg.330 ]



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Substructural

Substructure

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