Virtual Screening Based on Multiple Query Compounds

Virtual Screening Based on Multiple Query Compounds 

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. 

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- 

The PyMOL molecular graphics system (2002), http //www.pymol.org. 

4 Feature Trees in Similarity Searching and Virtual Screening 97 

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