Prediction model for milk transfer of drugs by primarily evaluating the area under the curve using QSAR/QSPR.

ABSTRACT:

Purpose

Information on milk transferability of drugs is important for patients who wish to breastfeed. The purpose of this study is to develop a prediction model for milk-to-plasma drug concentration ratio based on area under the curve (M/P_AUC). The quantitative structure-activity/property relationship (QSAR/QSPR) approach was used to predict compounds involved in active transport during milk transfer.

Methods

We collected M/P ratio data from literature, which were curated and divided into M/P_AUC ≥ 1 and M/P_AUC < 1. Using the ADMET Predictor® and ADMET Modeler™, we constructed two types of binary classification models: an artificial neural network (ANN) and a support vector machine (SVM).

Results

M/P ratios of 403 compounds were collec

SUBMITTER: Maeshima T 

PROVIDER: S-EPMC10036427 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature