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Virtual Screening Based on Multiple Query Compounds

Virtual Screening Based on Multiple Query Compounds [Pg.95]

For fuzzy virtual screening purposes, highly active molecules with different scaffolds are combined into an MTree model. By combining the information of remotely related actives into a single model, efficient database searches with molecule ensembles are possible. [Pg.95]

we provide an example of a previously published study [35] of an application of our analysis strategy to an HTS data set for DHFR of E. coli [36]. The goal was to find a good predictor for a correct classification of active and inactive molecules using MTree models. The data set consisted of 100000 compounds split in two equal-sized parts a training set and a test set both with bio- [Pg.95]

The PyMOL molecular graphics system (2002), http //www.pymol.org. [Pg.96]

4 Feature Trees in Similarity Searching and Virtual Screening 97 [Pg.97]




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Base compounds

Based Screens

Based compounds

Compound screen

Query

Query compounds

Screen virtual

Screening virtual

Virtual compounds

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