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  • Title: A topological sub-structural approach for predicting human intestinal absorption of drugs.
    Author: Pérez MA, Sanz MB, Torres LR, Avalos RG, González MP, Díaz HG.
    Journal: Eur J Med Chem; 2004 Nov; 39(11):905-16. PubMed ID: 15501539.
    Abstract:
    The human intestinal absorption (HIA) of drugs was studied using a topological sub-structural approach (TOPS-MODE). The drugs were divided into three classes according to reported cutoff values for HIA. "Poor" absorption was defined as HIA < or =30%, "high" absorption as HIA > or =80%, whereas "moderate" absorption was defined between these two values (30% < HIA < 79%). Two linear discriminant analyses were carried out on a training set of 82 compounds. The percentages of correct classification, for both models, were 89.02%. The predictive power of the models were validated by three test: a leave-one-out cross validation procedure (88.9% and 87.9%), an external prediction set of 127 drugs (92.9% and 80.31%) and a test set of 109 oral drugs with bioavailability values reported (93.58% and 91.84%). Finally, positive and negative sub-structural contributions to the HIA were identified and their possibilities in the lead generation and optimization process were evaluated.
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