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Drug design receptor structure

Known III. Develop pharmacophore models and hypotheses, perform database searching, similarity searching, QSAR IV. Perform structure-based drug design, receptor-ligand interactions and dynamics, docking... [Pg.2989]

The molecular surface of receptor site regions cannot be derived from the structure infoi mation of the molecule, bth represents the form ofthe active site of a protein surrounded by a ligand. This surface representation is employed in drug design in order to illustrate the volume of the pocket region or the molecular interaction layers [186. ... [Pg.128]

Very often, it is unknown which conformahon of a flexible molecule is needed. For example, in drug design, we hunt often for the so-called bioachve conformation, which is the molecule in its receptor-bound state. In this case, any other experimental structure of the isolated molecule - in vacuum, in soluhon or in crystal - can be the wrong choice. [Pg.159]

Weinstein, H., R. Osman, and J. P. Green. 1979. The Molecular Basis of Structure-Activity Relationships Quantum Chemical Recognition Mechanisms in Drug-Receptor Interactions. In Computer-Assisted Drug Design. E. C. Olson and R. E. Christofferson, eds. American Chemical Society, Washington, D.C. [Pg.83]

Once a homology model of a receptor and the ligand structure are available, the ligand can be docked into the receptor. This procedure has been widely used in the structure-based drug design process to screen... [Pg.300]

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]

Exploiting Ligand and Receptor Adaptability in Rational Drug Design Using Dynamics and Structure-Based Strategies... [Pg.244]

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See also in sourсe #XX -- [ Pg.47 ]



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