Molecular similarity/diversity combinatorial library design

Kollman, P.A. Case, D.A. Dmg-target binding forces advances in force field approaches, 169-185 Mason, J.S. Pickett, S.D. Combinatorial library design. Molecular similarity and diversity applications, 187-242 Muegge, I. 

Mason J. S., Pickett S. D. Combinatorial Library Design, Molecular Similarity and Diversity Applications, in Burger s Med. Chem. and Drug Discov., 6th edn, Wiley, NY, 2003, Vol. 1. 

Combinatorial Library Design, Molecular Similarity, and Diversity Applications... 

Virtual screening, with experimental verification by biological screening, has provided a validation of many of the molecular similarity 1 diversity methods used for combinatorial library design, and some ligand-based approaches and examples are discussed in Section 3. 

Mason, J.S. and Pickett, S.D. (2003) Combinatorial library design, molecular similarity and diversity applications, in Burgefs Medicinal Chemistry and Drug Discovery 6 (ed. D.J. Abraham), John Wiley Sons, Inc., USA, pp. 187-242. 

The descriptor uses readily calculable physicochemical properties from the topological structure. The descriptors used in this study were atomic weight, hydropho-bicity, molecular refractivity, atomic charge, polar surface area, hydrogen bond acceptors, and hydrogen bond donors. The authors note that Martin et al. [32] applied a similar approach for the design of diverse combinatorial libraries. 

Mason JS, Morize 1, Menard PR, Cheney DL, Hulme C, Labaudiniere RF. New 4-point pharmacophore method for molecular similarity and diversity applications Overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures. I Med Chem 1999 42 3251-64. 

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