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Drug design three-dimensional QSAR

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]

Srivastava, S., Richardson, W.W., Bradley, M.P. and Crippen, G.M. (1993). Three-Dimensional Receptor Modeling Using Distance Geometry and Voronoi Polyhedra. In 3D QSAR in Drug Design. Theory, Methods and Applications. (Kubinyi, H., ed.), ESCOM, Leiden (The Netherlands), pp. 409-430. [Pg.649]

QSAR theories are convenient for the design of new analogs of a known active compound but these theories are not always able to go beyond the chemical frame of the particular family studied. Considering structure-activity studies in the light of the three dimensional specificity of molecular interactions between drugs and receptors, conformational properties appear to be essential. [Pg.373]

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See also in sourсe #XX -- [ Pg.45 , Pg.47 ]



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