Toward minimalistic modeling of oral drug absorption.

doi:10.1016/S1093-3263(99)00034-0

Paper

Toward minimalistic modeling of oral drug absorption.

Published Oct 1, 1999 · Tudor I. Oprea, J. Gottfries

Journal of molecular graphics & modelling

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92

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3

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Abstract

Abstract hidden due to publisher request; this does not indicate any issues with the research. Click the full text link above to read the abstract and view the original source.

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Study Snapshot

A minimalistic QSAR model using H-bonding capacity and hydrophobic transferability can predict oral drug absorption, aiding in drug discovery and development.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

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Paper

Toward minimalistic modeling of oral drug absorption.

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References

Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption.

This study presents a rapid method for computing polar molecular surface area (PSA) that accurately predicts intestinal absorption, enabling computational screening of large numbers of compounds for absorption problems prior to synthesis.

Evaluation of dynamic polar molecular surface area as predictor of drug absorption: comparison with other computational and experimental predictors.

Dynamic polar molecular surface area (PSAd) is a strong predictor of drug absorption across the intestinal epithelium, with other descriptors overestimating its permeability 100-500-fold.

Correlation of human jejunal permeability (in vivo) of drugs with experimentally and theoretically derived parameters. A multivariate data analysis approach.

A model using HBD, PSA, and log D5.5 can predict passive intestinal permeability in humans for compounds within a defined property space.

Prediction of Human Intestinal Absorption of Drug Compounds from Molecular Structure

The developed QSPR model effectively predicts human intestinal absorption of drug compounds from molecular structure data, offering a cost-effective alternative to experimental measurements.

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

The rule of 5 predicts poor absorption or permeation in drug discovery when there are more than 5 H-bond donors, 10 H-bond acceptors, molecular weight greater than 500, and calculated Log P is greater than 5.

Citations