Design of compound libraries

The term biology-oriented synthesis (BIOS) [45] has been used to describe the design of compound libraries based on biologically relevant chemical space [46]. The areas in protein structures that participate in productive protein-ligand interactions have been, for the most part, already defined by natural products and drugs. Thus libraries inspired by natural products and other bioactive molecules are expected to have a higher probability of biologically activity than randomly synthesized molecules [47,48]. 

The statistics-based approach described consists of a series of automated procedures, is easily reproducible, and can be recommended for the practical design of compound libraries targeted against biotargets, for which sufficiently large number of selective ligands is available. It is important to note that all the procedures described are computationally inexpensive and permit real-time calculations with moderate hardware requirements. 

Matter, H. Computational approaches towards the quantification of molecular diversity and design of compound libraries. In Modern Methods of Drug Discovery, Hillisch, A. and Hilgenfeld,... 

J. Kobylecki, and J. Steel, Combinatorial synthesis—the design of compound libraries and their application to drug discovery, Tetrahedron 5J 8135 (1995), and references cited therein (b) G. Lowe, Combinatorial chemistry, Chem. Soc. Rev. p. 309(1995) (c) E. R. Felder, The challenge of preparing and testing combinatorial compound libraries in the fast lane, at the front end of drug development, Chimia 48 531 (1994) (d) P. C. Andrews, D. M. Leonard, W. C. Cody, and T. 

A number of library design tools have been developed by Merck s molecular modeling group to facilitate the design of compound libraries for various purposes, such as small compound libraries in support of specific medicinal chemistry projects or large compound... 

DESIGN OF COMPOUND LIBRARIES FOR DETECTING AND PURSUING NOVEL SMALL MOLECULE LEADS... 

We have asserted that explicit design of compound libraries will enhance one s ability to discover new leads of value in pharmaceutical and related research. However, categorical proof of whether or not this is the case is difficult to present. 

Terrett NK, Gardner M, Gordon DW, Kobylecki RJ, Steele J, Combinatorial synthesis—the design of compound libraries and their application to drug discovery, Tetrahedron, 51 8135-8173, 1995. 

R. Balamurugan, F.J. Dekker and H. Waldmann, Design of compound libraries based on natural product scaffolds and protein stmcture similarity clustering (PSSC), Mol. Bio. Syst, 2005, 1(1), 36. 

Blomberg N, Cosgrove DA, Kenny PW, Kolmodin K (2009) Design of compound libraries for fragment screening. J Comput Aided Mol Des 23 513-525... 

Combinatorial Synthesis—The Design of Compound Libraries and Their Application to Drug Discovery. 

In Chapter 3, Stahura and Bajorath delve into the computational analysis of natural molecules and discuss strategies for the design of compound libraries based upon natural products. The growing bioinformatics approach to library design indicates that natural products will play a critical role in future dmg discovery programs. 

N. K. Terrett, M. Gardner, D. W. Gordon, R. J. Kobylecki, and J. Steele, Tetrahedron, SO, 8135 (1995). Combinatorial Synthesis The Design of Compound Libraries and Their Application to Drug Discovery. 

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