Drug design CoMFA

Folkers, G., Merz, A., Rognan, D. CoMFA Scope and Limitations. In 3D QSAR in Drug Design. Theory, Methods and Applications, Kubinyi, H. (ed.), ESCOM Science Publishers, Leiden, 1993. 

Beside the descriptors, further attempts have been made to encode the 3D molecular structures with functions. Such are 3D-MoRSE code [54] spectrum-like representations [55] and radial distribution functions [56]. Also, experimentally determined infrared, mass, or NMR spectra can be taken to represent a molecule [57]. Another example is comparative molecular field analysis (CoMFA) where the molecular 3D structures are optimized together with the receptor [58]. This approach is often applied in drug design or in specific toxicology studies where the receptor is known. The field of molecular descriptors and molecular representations has exploded in the recent decades. Over 200 programs for calculating descriptors and different QSAR applications are listed on web page [59]. 

A. Tropsha and S. J. Cho, Cross-validated R2-guided region selection for CoMFA studies. In 3D QSAR in Drug Design. Ill ed., H. Kubinyi, G. Folkers and Y. C. Martin Eds., Kluwer Academic Publishers, Dordrecht, 1998, pp. 57-69. 

Coats, E.A. (1998). TTie CoMFA Steroids as a Benchmark Dataset for Development of 3D QSAR Methods. In 3D QSAR in Drug Design - Vol. 3 (Kubinyi, H., Folkers, G. and Martin, Y.C., eds.), Kluwer/ESCOM, Dordrecht (The Netherlands), pp. 199-213. 

Martin, Y.C., Lin, C.T. and Wu, J. (1993) Appbcation of CoMFA to D1 dopaminergic agonists a case study, in 3D QSAR in Drug Design. Theory, Methods and Applications (ed. H. Kubinyi), ESCOM, Leiden, The Netherlands, pp. 643-659. 

Norinder, U. (1998) Recent progress in CoMFA methodology and related techniques, in 3D QSAR in Drug Design, Vol. 3 (eds H. Kubinyi, G. Folkers andY.C. Martin), Kluwer/ESCOM, Dordrecht The Netherlands, pp. 25-39. 

Coats EA. The CoMFA steroids as a benchmark dataset for development of 3D QSAR methods. In Kubinyi Hi, Folkers G, Martin YC, eds. 3D QSAR in Drug Design Vol. 3. Recent Advances. Dordrecht Kluwer/ESCOM, 1998 199-213 also published in Perspect Drug Discov Des 1998 12-14 199-213. 

Kim KH. Comparative molecular field analysis (CoMFA). In Dean PM ed. Molecular Similarity in Drug Design. Glasgow Blackie, 1995 291-331. 

R. D. Cramer HI, D. E. Patterson, and J. D. Bunce, in QSAR. Quantitative Structure-Activity Relationships in Drug Design. J. L. Fauchere, Ed., Alan R. Liss, New York, 1989, pp. 161-165. Recent Advances in Comparative Molecular Field Analysis (CoMFA). 

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