Abstract: Physicochemical profiling is carried out very early to get a jump-start in the drug discovery process. Even during hit-to-lead and lead optimization many individuals are involved in the determination of these properties to keep projects focused on molecules that are more likely to be good drug candidates. The advent of various in silico techniques has led many to believe these methods would become the ‘holy grail’ of the future drug discovery. However, despite constant advances in the field and the huge number of available models enabling predictions of a multitude of properties, computational approaches in general still fail to meet high initial expectations. A rational approach to computer-aided lead optimization should involve a variety of techniques including predictions of ADME/Tox properties with a mechanistic insight, and routines that address other issues associated with the compound’s suitability for use as a drug.Summary: Of all the challenges facing medicinal chemists in general, one of the most significant must be transforming an active molecule into a viable drug. Lead optimization efforts are guided by a combination of factors, such as potency, ease of synthesis, patentability concerns, specific synthetic constrains of the interaction with the target, as well as the lead’s toxicity and ADME properties.
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