Three-dimensional quantitative structure-activity relationship drug design

Pearlman RS, Smith KS (2002) Novel software tools for chemical diversity. 3D QSAR in drug design three-dimensional quantitative structure-activity relationships 2 339-353 Pearlman RS, Smith KM (1999) Metric validation and the receptor-relevant subspace concept. J Chem Inf Comput Sci 39 28-35... [Pg.75]

KARMA is an interactive computer assisted drug design tool that incorporates quantitative structure-activity relationships (QSAR), conformational analysis, and three-dimensional graphics. It represents a novel approach to receptor mapping analysis when the x-ray structure of the receptor site is not known, karma utilizes real time interactive three-dimensional color computer graphics combined with numerical computations and symbolic manipulation techniques from the field of artificial intelligence. [Pg.147]

Although most medicinal chemists use structure-activity relationships of various sorts in drug design, very few use quantitative three-dimensional structural information in designing potentially active molecules. Three-dimensional information that is being used, comes for the most part from qualitative work with molecular models. This situation exists, not because of any lack of interest or lack of awareness among medicinal chemists, but because 1) availability of three-... [Pg.83]