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By W. L. Duax, J. F. Griffin (auth.), Penelope W. Codding (eds.)
Structure-Based Drug Design brings jointly scientists engaged on diversified elements of the topic, demonstrating the required collaboration and interdisciplinary method of this complicated sector. the focal point is on X-ray crystallographic and computational techniques. the final facets of those techniques are brought within the first six articles. the rest articles supply examples of the appliance of X-ray crystallography, molecular modelling, molecular dynamics, QSAR, database research, and homology modelling. The papers conceal a wealth of fascinating difficulties within the layout of latest and greater pharmaceuticals.
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Extra resources for Structure-Based Drug Design: Experimental and Computational Approaches
Sample text
The treatment of flexible ligands is an unsolved problem up to now. Geometry optimizations in vacuo and even in solvent may be far from the binding geometry[4]. Superposition of the set of ligands is the other problem. Inhib itors may be less sensitive to structural alterations than agonists acting at receptors or as transition state inhibitors requiring sometimes very strict interaction geometries. Even in the case of a series of homologous compounds identical binding modes seem to be rather the exception than the rule.
G. lipophilicity) independently from it's environment are needed for the quantification of structure - activity correlations . Today more than 200 parameters are available for nearly all biologically important substituents. g. g. ortho-position at an aromatic ring) to the experimentally observed enhancement of activity. This requires the combination of several parameters in one equation. Hence this equation must be solved by means of (multiple) regression analysis. Atypical equation (eq. g. n, representing the partition coefficient being additive as well), steric interactions (Es) and electronic properties (o) log l/C (BR) = k, 1t +k2 o + k, E, (eq.
1979) X-Ray Analysis and the Structure ofOrganicMolecules. Cornell University Press, Ithaca, NY, USA. II. G, (1994) Mapping common molecular fragments in crystal structures to explore conformation and configuration space under the conditions of a molecular environment. , 308, 53-89. 12. H. I. and Taylor, R. (1991) Automated conformational analysis from crystallographic data. 3. 3D Pattern recognition within the Cambridge Structural Database System: Implementation and Practical Examples. , 847,50-61, 1991.