ArticleMolecules (Basel, Switzerland)2019
Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds.
Article in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- A novel ligand-based convolutional neural network for identification of P-glycoprotein ligands in drug discovery.Molecular diversity · 2026Article
- Review
- A multimodal contrastive learning framework for predicting P-glycoprotein substrates and inhibitors.Journal of pharmaceutical analysis · 2025Article
- A robust and interpretable graph neural network-based protocol for predicting p-glycoprotein substrates.Briefings in bioinformatics · 2025Article
- Chronic alcohol intake disrupts cytochrome P450 enzyme activity in alcoholic fatty liver disease: insights into metabolic alterations and therapeutic targets.Frontiers in chemistry · 2025Article
- Article
- Article
- Consensus screening for a challenging target: the quest for P-glycoprotein inhibitors.RSC medicinal chemistry · 2024Article
- Plasma Concentrations of Rosmarinic Acid in Patients on Antiretroviral Therapy: In Silico Exploration Based on Clinical Data.International journal of molecular sciences · 2024Article
- Antiparasitic Activity ofPharmaceutics · 2023Article
- Recent Advances on P-Glycoprotein (ABCB1) Transporter Modelling with In Silico Methods.International journal of molecular sciences · 2022Review
- Probabilistic modelling of developmental neurotoxicity based on a simplified adverse outcome pathway network.Computational toxicology (Amsterdam, Netherlands) · 2022Article
- Structure-Function Relationships in the Human P-Glycoprotein (ABCB1): Insights from Molecular Dynamics Simulations.International journal of molecular sciences · 2021Article
- ABCB1 Does Not Require the Side-Chain Hydrogen-Bond Donors GlnInternational journal of molecular sciences · 2021Article
- Synthesis and Characterization of Some New Quinoxalin-2(Molecules (Basel, Switzerland) · 2021Article
- Homology Modeling of the Human P-glycoprotein (ABCB1) and Insights into Ligand Binding through Molecular Docking Studies.International journal of molecular sciences · 2020Article
Corrections and comments
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Authors and funding
3 authors.
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Abstract
P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of drugs/drug candidates and contributes to decreasing toxicity by eliminating compounds from cells, thereby preventing intracellular accumulation. Therefore, in the drug discovery and toxicological assessment process it is advisable to pay attention to whether a compound under development could be transported by P-gp or not. In this study, an in silico multiclass classification model capable of predicting the probability of a compound to interact with P-gp was developed using a counter-propagation artificial neural network (CP ANN) based on a set of 2D molecular descriptors, as well as an extensive dataset of 2512 compounds (1178 P-gp inhibitors, 477 P-gp substrates and 857 P-gp non-active compounds). The model provided a good classification performance, producing non error rate (NER) values of 0.93 for the training set and 0.85 for the test set, while the average precision (AvPr) was 0.93 for the training set and 0.87 for the test set. An external validation set of 385 compounds was used to challenge the model's performance. On the external validation set the NER and AvPr values were 0.70 for both indices. We believe that this in silico classifier could be effectively used as a reliable virtual screening tool for identifying potential P-gp ligands.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.