Comparative Molecular Field Analysis (CoMFA). 1. Effect of Shape on Binding of Steroids to Carrier Proteins.
J. Am. Chem. Soc. 1988, 110, 5959-5967.
Comparative molecular field analysis (CoMFA) is a method that was created for three-dimensional quantitative structure analysis (3D-QSAR). The work Cramer et al. did was an extension of work that had been done several years prior.1 The CoMFA analysis is performed by placing molecules into on 10-degree grid and the minimising the structures to aligning structures within the lattice. A QSAR table is then generated by calculating energy at several points within the grid. This energy value incorporates electrostatic and steric properties of the molecule. These energies can then be used as descriptors in QSAR models. The CoMFA method was then applied to two sets of steroid structures, the first contains 21 molecules and the latter contains 10 molecules, the descriptors were for both were used in a partial least squares (PLS) model. The results highlighted that the CoMFA method as a promising QSAR method.
- Wise, M., Cramer, R.D., Smith, D. and Exman, I. (1983) Progress in three-dimensional drug design: the use of realtime colour graphics and computer postulation of bioactive molecules in dylomms. In Quantitive Approaches to Drug Design (Proceedings of the 4th European Symposium on Chemical Structure-Biological Activity: Quantitative Approaches) pp. 145-146. Elsevier, Amsterdam