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Integrating computational methods and drug discovery avoiding pitfalls in chemical space.

The immensity of the task in discovering suitable molecules for development among the vast number which are theoretically available is well stated. With 90% of potentially efficacious compounds failing at latter stages, the earlier toxic candidates are dropped from the development process the greater the amount of time and money saved. We discuss the advantages and limitations of the integration of computational methods into the drug discovery process involving the use of a reliable in silico screening method.