Drug design molecular similarity

Chemical structure and property prediction (including drug-likeness) Molecular similarity and diversity analysis Compound or library design and optimization Database mining... 

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. 

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. 

Besides immediate practical applications in fields such as drug design, molecular surfaces contribute to the transformation of modernizing the conceptual arsenal of chemistry, long dominated by line drawings of chemical bonds of structural formulas. Molecular surfaces have led to a true appreciation of the three-dimensional aspects of molecules, important in all branches of chemistry. Precise methods for the analysis of the shapes of these surfaces are available using the topological shape codes and provide tools for the numerical evaluation of such elusive but important properties as measures of molecular similarity and shape complementarity. 

Dean P M (Editor) 1995. Molecular Similarity in Drug Design. London, Blackie Academic and Professional. 

Pearlman R S and K M Smith 1998. Novel Software Tools for Chemical Diversity. Perspectives in Dn Discovery and Design vols 9/10/ll(3D QSAR in Drug Design Ligand/Protein Interactions ar Molecular Similarity), pp. 339-353. 

There are now extensive databases of molecular structures and properties. There are some research efforts, such as drug design, in which it is desirable to hnd all molecules that are very similai to a molecule which has the desired property. Thus, there are now techniques for searching large databases of structures to hnd compounds with the highest molecular similarity. This results in hnding a collection of known structures that are most similar to a specihc compound. 

Dean, P. M. (ed.). Molecular similarity in Drug Design, Glasgow Blackie Academic and Professional, Chapman Hall, 1995. 

In Molecular Similarity in Drug Design, Dean, P.M. (Ed.), Chapman Hall, Blackie Publishers,... 

Kubinyi, H. Folkers, G. Martin, Y.C., 3D QSAR in Drug Design Volume 2 Ligand-Protein Interactions and Molecular Similarity, Springer Berlin, Heidelberg, New York,... 

Klebe, G. (1998). Comparative Molecular Similarity Indices CoMSIA In 3D QSAR in Drug Design.., H. Kubinyi, G. Folkers, and Y.C. Martin (eds). Kluwer Academic Publishers, London, UK. 3 87. 

Ginn, C. M. R., Willett, R, and Bradshaw, J. (2000) Combination of molecular similarity measures using data fusion. Perspec. Drug Disc. Design 20, 1-16. 

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