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Development of a Hierarchical Support Vector Regression-Based In Silico Model for Caco-2 Permeability.

ABSTRACT: Drug absorption is one of the critical factors that should be taken into account in the process of drug discovery and development. The human colon carcinoma cell layer (Caco-2) model has been frequently used as a surrogate to preliminarily investigate the intestinal absorption. In this study, a quantitative structure-activity relationship (QSAR) model was generated using the innovative machine learning-based hierarchical support vector regression (HSVR) scheme to depict the exceedingly confounding passive diffusion and transporter-mediated active transport. The HSVR model displayed good agreement with the experimental values of the training samples, test samples, and outlier samples. The predictivity of HSVR was further validated by a mock test and verified by various stringent statistical criteria. Consequently, this HSVR model can be employed to forecast the Caco-2 permeability to assist drug discovery and development.

SUBMITTER: Ta GH

PROVIDER: S-EPMC7911528 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature

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Development of a Hierarchical Support Vector Regression-Based In Silico Model for Caco-2 Permeability.

Ta Giang Huong GH Jhang Cin-Syong CS Weng Ching-Feng CF Leong Max K MK

Pharmaceutics 20210128 2

Drug absorption is one of the critical factors that should be taken into account in the process of drug discovery and development. The human colon carcinoma cell layer (Caco-2) model has been frequently used as a surrogate to preliminarily investigate the intestinal absorption. In this study, a quantitative structure-activity relationship (QSAR) model was generated using the innovative machine learning-based hierarchical support vector regression (HSVR) scheme to depict the exceedingly confoundi ...[more]

PMID: 33525340

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