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目前药物筛选库受限于预测“类药物”或“类先导物”理想药动学和结构标码的生物物理性质。然而,近来调查表明,为了进入细胞,多数药物需要溶质载体以正常转运自然产生的中间代谢物,很多药物还可能发生相似的相互作用。人代谢物组日益全面的概述使人们可以对“类代谢物”概念进行评价。我们利用有关的化学信息学分子标码空间比较了已知药物和库化合物与天然代谢物(内源分子)的相似性,其中,已知药物比多数库化合物与这些内源分子更类似。
Current drug screening libraries are limited to predicting the biophysical properties of the ideal pharmacokinetic and structural code for “class” or “class leader.” However, recent investigations have shown that most drugs require a solute carrier for normal transport of naturally occurring intermediate metabolites in order to enter the cell, and many drugs may also interact similarly. An increasingly comprehensive overview of human metabolomes allows one to evaluate the concept of “metabolites”. We compared the similarity of known drugs and library compounds with native metabolites (endogenous molecules) using the relevant chemosignature molecular code space, where the known drugs are more similar to most of the library compounds than these endogenous molecules.