Pharmacophores with BCUT descriptors

The receptor relevance of BCUT descriptors has inspired several groups to apply them in conjunction with other methods. Beno and Mason reported the use of simulated annealing to optimize library design using BCUT chemistry space and four-point pharmacophores concurrently (33) and the use of chemistry spaces in conjunction with property profiles (52). The application of such composite methods to target class library design is readily apparent. Pirard and Pickett reported the application of the chemometric method, partial least squares discriminant analysis, with BCUT descriptors to successfully classify ATP-site-directed kinase inhibitors active against five different protein kinases... 

Some recent approaches have involved using combinations of 2D and 3D descriptors. For example, BCUT descriptors have been used in combination with four-point pharmacophores [50], and field-based methods have been combined with 2D Daylight fingerprints [47],... 

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