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Cell Membrane Permeability

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Prediction of permeability across intestinal cell monolayers for 219 disparate chemicals using in vitro experimental coefficients in a pH gradient system and in silico analyses by trivariate linear regressions and machine learning.

Biochemical pharmacology Oct 1, 2021
For medicines, the apparent membrane permeability coefficients (P) across human colorectal carcinoma cell line (Caco-2) monolayers under a pH gradient generally correlate with the fraction absorbed after oral intake. Furthermore, the in vitro P value...
Forecasting Computer Simulation Humans Machine Learning Cell Membrane Permeability Intestinal Absorption Inorganic Chemicals Caco-2 Cells Linear Models
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Development of Simplified in Vitro P-Glycoprotein Substrate Assay and in Silico Prediction Models To Evaluate Transport Potential of P-Glycoprotein.

Molecular pharmaceutics May 6, 2019
For efficient drug discovery and screening, it is necessary to simplify P-glycoprotein (P-gp) substrate assays and to provide in silico models that predict the transport potential of P-gp. In this study, we developed a simplified in vitro screening m...
Computer Simulation Reproducibility of Results Machine Learning Swine ATP Binding Cassette Transporter, Subfamily B, Member 1 Drug Evaluation, Preclinical Animals Drug Discovery Cell Membrane Permeability Protein Transport Biological Availability ATP Binding Cassette Transporter, Subfamily B Data Accuracy LLC-PK1 Cells Central Nervous System Agents Intestinal Absorption Transfection
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Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning.

Journal of chemical information and modeling Mar 25, 2019
Lipid membrane permeation of drug molecules was investigated with Heterogeneous Dielectric Generalized Born (HDGB)-based models using solubility-diffusion theory and machine learning. Free energy profiles were obtained for neutral molecules by the st...
Cell Membrane Permeability Thermodynamics Models, Biological Drug Evaluation, Preclinical Machine Learning
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A Novel Amino Acid Sequence-based Computational Approach to Predicting Cell-penetrating Peptides.

Current computer-aided drug design Jan 1, 2019
INTRODUCTION: Machine Learning is a useful tool for the prediction of cell-penetration compounds as drug candidates.
Cell-Penetrating Peptides Computer Simulation Computational Biology Amino Acid Sequence Cell Membrane Permeability Structure-Activity Relationship Humans Machine Learning
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KELM-CPPpred: Kernel Extreme Learning Machine Based Prediction Model for Cell-Penetrating Peptides.

Journal of proteome research Sep 7, 2018
Cell-penetrating peptides (CPPs) facilitate the transport of pharmacologically active molecules, such as plasmid DNA, short interfering RNA, nanoparticles, and small peptides. The accurate identification of new and unique CPPs is the initial step to ...
Animals Models, Statistical Internet Benchmarking Amino Acids Machine Learning Software Humans Sequence Analysis, Protein Neural Networks, Computer Amino Acid Sequence Eukaryotic Cells Cell Membrane Permeability Datasets as Topic Cell-Penetrating Peptides
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Predicting the Absorption Potential of Chemical Compounds Through a Deep Learning Approach.

IEEE/ACM transactions on computational biology and bioinformatics Jan 1, 2018
The human colorectal carcinoma cell line (Caco-2) is a commonly used in-vitro test that predicts the absorption potential of orally administered drugs. In-silico prediction methods, based on the Caco-2 assay data, may increase the effectiveness of th...
Models, Statistical Cell Membrane Permeability Drug Evaluation, Preclinical Pharmaceutical Preparations Deep Learning Caco-2 Cells Absorption, Physicochemical Computational Biology Humans Computer Simulation
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Highly predictive and interpretable models for PAMPA permeability.

Bioorganic & medicinal chemistry Feb 1, 2017
Cell membrane permeability is an important determinant for oral absorption and bioavailability of a drug molecule. An in silico model predicting drug permeability is described, which is built based on a large permeability dataset of 7488 compound ent...
Artificial Intelligence Organic Chemicals Humans Models, Biological Caco-2 Cells Support Vector Machine Cell Membrane Permeability Regression Analysis
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