AIMC Topic: Cell Membrane Permeability

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Bulk Measurement of Membrane Permeability for Random Cyclic Peptides in Living Cells to Guide Drug Development.

Angewandte Chemie (International ed. in English) Jun 1, 2025
Cyclic peptides are attractive for drug discovery due to their excellent binding properties and the potential to cross cell membranes. However, by far, not all cyclic peptides are cell permeable, and measuring or predicting their membrane permeabilit...
Drug Development Peptides, Cyclic Cell Membrane Permeability Humans
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Modelling of intrinsic membrane permeability of drug molecules by explainable ML-based q-RASPR approach towards better pharmacokinetics and toxicokinetics properties.

SAR and QSAR in environmental research Apr 7, 2025
Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolism, and exc...
Cell Membrane Permeability Algorithms Pharmaceutical Preparations Toxicokinetics Permeability Pharmacokinetics Quantitative Structure-Activity Relationship Machine Learning
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Seeking Correlation Among Porin Permeabilities and Minimum Inhibitory Concentrations Through Machine Learning: A Promising Route to the Essential Molecular Descriptors.

Molecules (Basel, Switzerland) Mar 9, 2025
Developing effective antibiotics against Gram-negative bacteria remains challenging due to their protective outer membrane. With this study, we investigated the relationship between antibiotic permeation through the OmpF porin of and antimicrobial e...
Microbial Sensitivity Tests Escherichia coli Permeability Machine Learning Anti-Bacterial Agents Cell Membrane Permeability Porins
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Multi_CycGT: A Deep Learning-Based Multimodal Model for Predicting the Membrane Permeability of Cyclic Peptides.

Journal of medicinal chemistry Jan 25, 2024
Cyclic peptides are gaining attention for their strong binding affinity, low toxicity, and ability to target "undruggable" proteins; however, their therapeutic potential against intracellular targets is constrained by their limited membrane permeabil...
Chemistry, Pharmaceutical Deep Learning Cell Membrane Permeability Permeability Peptides, Cyclic
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Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules.

Journal of chemical information and modeling Sep 8, 2023
Membrane permeability of drug molecules plays a significant role in the development of new therapeutic agents. Accordingly, methods to predict the passive permeability of drug candidates during a medicinal chemistry campaign offer the potential to ac...
Ligands Chemistry, Pharmaceutical Cell Membrane Permeability Artificial Intelligence 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 Aug 27, 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...
Linear Models Cell Membrane Permeability Intestinal Absorption Forecasting Computer Simulation Caco-2 Cells Inorganic Chemicals Humans Machine Learning
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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 Apr 16, 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...
Protein Transport Intestinal Absorption ATP Binding Cassette Transporter, Subfamily B LLC-PK1 Cells Biological Availability Data Accuracy Cell Membrane Permeability Central Nervous System Agents Transfection Reproducibility of Results Animals Drug Discovery Swine ATP Binding Cassette Transporter, Subfamily B, Member 1 Drug Evaluation, Preclinical Machine Learning Computer Simulation
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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 Dec 27, 2018
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...
Machine Learning Thermodynamics Models, Biological Drug Evaluation, Preclinical Cell Membrane Permeability
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Antibacterial activity and its mechanisms of a recombinant Funme peptide against Cronobacter sakazakii in powdered infant formula.

Food research international (Ottawa, Ont.) Aug 13, 2018
Cronobacter sakazakii (Cs) is a typical foodborne bacterium that infect powdered infant formula (PIF) worldwide. In this study, a recombinant antimicrobial peptide, branded as Funme peptide (FP)was applied to protect PIF from Cs contamination. The re...
Biological Control Agents Bacteria Infant Antimicrobial Cationic Peptides Cell Membrane Permeability Food Contamination Biofilms Ampicillin Infant Formula Cronobacter sakazakii Food Microbiology Microbial Sensitivity Tests Amino Acid Sequence Powders Humans Erythrocytes Anti-Bacterial Agents Food Handling
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KELM-CPPpred: Kernel Extreme Learning Machine Based Prediction Model for Cell-Penetrating Peptides.

Journal of proteome research Aug 13, 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 ...
Datasets as Topic Cell Membrane Permeability Cell-Penetrating Peptides Sequence Analysis, Protein Eukaryotic Cells Internet Benchmarking Amino Acid Sequence Models, Statistical Amino Acids Machine Learning Software Animals Humans Neural Networks, Computer
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