Abstract
Data from in vitro absorption, distribution, metabolism, excretion, and toxicity, pharmacokinetics, activity and in vivo efficacy studies are very important to drug discovery scientists, but are misleading if the compound has the wrong structure or is contaminated with another compound(s). The erroneous data affect the structure-activity relationship and structure-property relationships for selection, optimization, and prediction. The sample may have decomposed, been misidentified, or have significant impurities. Thus, it is important to assess the integrity and purity of compounds prior to drug discovery studies.
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