【摘 要】
：
An understanding of structural geometry and the nature of intermolecular interactions is often important for the efficient design or selection of drug candidates for synthesis or testing.Therefore eas
【机 构】
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Cambridge Crystallographic Data Centre UK
【出 处】
：
中国上海第七届国际新药发明科技年会
论文部分内容阅读
An understanding of structural geometry and the nature of intermolecular interactions is often important for the efficient design or selection of drug candidates for synthesis or testing.Therefore easy-to-use tools that provide relevant information should be of interest to modelers and medicinal chemists.Currently over 450,000 small-molecule crystallographic structures are deposited in the Cambridge Structural Database (CSD) and new structures continue to be deposited at an ever faster rate.It is now possible to use this structural data to make accurate statements about the preferred geometries and preferred modes of interaction of a wide variety of molecular substructures.This information can be used in numerous ways.For instance structure based design projects rely on good X-Ray or NMR derived ligand/protein models.Small molecule structural data can be used to validate the quality of those models where there is doubt.Similarly,the "bound" geometry of a ligand designed to fit a pharmacophore or a protein active site,will ideally represent a true low energy conformation.Using experimental structural data to check on conformer quality,is a quick and reliable alternative to carrying out high level theoretical calculations.In an analogous manner the engineered interactions a designed ligand is predicted to make with elements of the active site,can be probed by comparison with similar interactions made in the crystalline state.
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