Fingerprints 4-point pharmacophore

Mason, J.S. and Cheney, D.L. Library design and virtual screening using multiple 4-point pharmacophore fingerprints. Pac. Symp. Biocomput. 1999, 4, 456-467. 

Mason, J.S. and Beno, B.R. Library design using BCUT chemistry-space descriptors and multiple four-point pharmacophore fingerprints simultaneous optimization and structure-based diversity. /. Mol. 

The DIVSEL program was developed by Pickett et al. for combinatorial reagent selection using three-point pharmacophores as the descriptor for similarity calculations [2], The algorithm starts by selecting the compound most dissimilar to the others in the set and then iteratively selects compounds most dissimilar to those already selected. DIVSEL was used to select a set of carboxylic acids from a collection of 1100 monocarboxylic acids for an amide library, based on the pharmacophoric diversity of the products. Eleven diverse amines were selected based on pharmacophoric diversity. A virtual library of 12100 amides was constructed from the 11 amines and 1100 carboxylic acids. The DIVSEL program used the pharmacophore fingerprints for the product virtual library to select a diverse set of the carboxylic acids. The products of 90 acids with the 11 amines selected with DIVSEL covered 85% of the three-point pharmacophores represented by the entire 12100 compound virtual library. 

J.S. Mason and D.L. Cheney, Library Design and Virtual Screening Using Multiple 4-Point Pharmacophore Fingerprints, Pacific Symposium on Biocomputing, 2000, 5, 573-584. 

FLAP 4-Point Pharmacophore Fingerprints from GRID... 

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