Computational library design pharmacophores

McGregor, M. J., Muskal, S. M. (1999) Pharmacophore fingerprinting. 1. Application to QSAR and focused library design. J Chem Inf Comput Sci 39, 569-574. 

Pickett, S. D., Luttmann, C., Guerin, V., Laoui, A. and James, E. DIVSELand COMPLIB - Strategies for the Design and Comparison on Combinatorial Libraries using Pharmacophoric Descriptors. J. Chem. Inf. Comput. Sci., 1998,38, 144-150. 

Pharmacophore fingerprinting. 2. Application to primary library design. /. Chem. Inf. Comput. Sci., 40, 117-125. 

Pickett SD, Luttmann C, Guerin V, Laoui A, James E. Divsel and Complib—strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors. J Chem Inf Comput Sci 1998 38 144-150. 

Multipoint pharmacophore approaches to library design are computationally demanding because they require the exploration of conformational space for each product molecule prior to calculating the pharmacophore keys. Thus, Beno and Mason [19] report that the four-point pharmacophore method is currently limited to selecting subsets of a few hundred compounds. 

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