Pharmaceutical drug analysis (PDA), besides quantifying drugs and related substances (RS), can enrich drug discovery (DD) by suggesting new leads. PDA may be extended towards comparative in-silico predictions for drugs and RS. This may lead to the assessment of drug likeliness of nontoxic RS as an incentive to study them further. This review overviews the in-silico profiling of drugs and RS as an innovative scope. It may help extending classical PDA with in-silico determinations to widen horizon from regulatory toxicology evaluation towards drug discovery. The virtual screening of selected RS may indicate them as potential DD leads. The extension of impurity profiling, after toxicity evaluation, to ADME estimation, QSAR studies, molecular docking, and bioactivity prediction, has widened the purposes of drug analysis. The RS which are predicted to have low toxicity may be in-silico exploited for their therapeutic potential prior to entering into the DD path.
By Saurabh B. Ganorkara & Yvan Vander Heyden