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Prediction of drug–ABC-transporter interaction — Recent advances and future challenges

Advanced drug delivery reviews, 2015-06, Vol.86, p.17-26

2015

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Insights into the Structure, Function, and Ligand Discovery of the Large Neutral Amino Acid Transporter 1, LAT1

International journal of molecular sciences, 2018-04, Vol.19 (5), p.1278

2018

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In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

Wiley interdisciplinary reviews. Computational molecular science, 2020-07, Vol.10 (4), p.e1475-n/a

2020

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A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance

Molecules (Basel, Switzerland), 2023-01, Vol.28 (2), p.495

2023

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Predicting drug-induced liver injury: The importance of data curation

Toxicology (Amsterdam), 2017-08, Vol.389, p.139-145

2017

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Coexistence of passive and carrier-mediated processes in drug transport

Nature reviews. Drug discovery, 2010-08, Vol.9 (8), p.597-614

2010

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A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs

Nature chemical biology, 2020-04, Vol.16 (4), p.469-478

2020

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Translation Termination Factor GSPT1 Is a Phenotypically Relevant Off-Target of Heterobifunctional Phthalimide Degraders

ACS chemical biology, 2018-03, Vol.13 (3), p.553-560

2018

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Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods

International journal of molecular sciences, 2018-12, Vol.20 (1), p.27

2018

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A structural model of the human serotonin transporter in an outward-occluded state

PloS one, 2019-06, Vol.14 (6), p.e0217377

2019

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Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

Drug discovery today, 2017-06, Vol.22 (6), p.896-911

2017

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Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models

Scientific reports, 2020-04, Vol.10 (1), p.6241-6241, Article 6241

2020

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Structural and molecular aspects of betaine-GABA transporter 1 (BGT1) and its relation to brain function

Neuropharmacology, 2019-12, Vol.161, p.107644-107644, Article 107644

2019

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COVER: conformational oversampling as data augmentation for molecules

Journal of cheminformatics, 2020-03, Vol.12 (1), p.18-12, Article 18

2020

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Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps

Scientific reports, 2018-05, Vol.8 (1), p.6803-9, Article 6803

2018

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Using Machine Learning Methods and Structural Alerts for Prediction of Mitochondrial Toxicity

Molecular informatics, 2020-05, Vol.39 (5), p.e2000005-n/a

2020

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Exhaustive sampling of docking poses reveals binding hypotheses for propafenone type inhibitors of P-glycoprotein

PLoS computational biology, 2011-05, Vol.7 (5), p.e1002036-e1002036

2011

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Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons

Archives of toxicology, 2021-06, Vol.95 (6), p.2081-2107

2021

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Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging

International journal of molecular sciences, 2023-09, Vol.24 (17), p.13170

2023

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Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors

Bioorganic & medicinal chemistry, 2012-09, Vol.20 (18), p.5388-5395

2012

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Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling

Current Drug Research Reviews, 2024, Vol.16 (2), p.81-93

2024

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Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules

Journal of cheminformatics, 2022-05, Vol.14 (1), p.27-27, Article 27

2022

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Using Jupyter Notebooks for re-training machine learning models

Journal of cheminformatics, 2022-08, Vol.14 (1), p.54-54, Article 54

2022

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Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?

Frontiers in molecular neuroscience, 2016-06, Vol.9, p.44-44

2016

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Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs

Frontiers in pharmacology, 2021-10, Vol.12, p.708296-708296

2021

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Prediction of drug–ABC-transporter interaction — Recent advances and future challenges

Insights into the Structure, Function, and Ligand Discovery of the Large Neutral Amino Acid Transporter 1, LAT1

In silico toxicology: From structure–activity relationships towards deep learning and adverse outcome pathways

A Structure-Based View on ABC-Transporter Linked to Multidrug Resistance

Predicting drug-induced liver injury: The importance of data curation

Coexistence of passive and carrier-mediated processes in drug transport

A widespread role for SLC transmembrane transporters in resistance to cytotoxic drugs

Translation Termination Factor GSPT1 Is a Phenotypically Relevant Off-Target of Heterobifunctional Phthalimide Degraders

Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods

A structural model of the human serotonin transporter in an outward-occluded state

Kinetics for Drug Discovery: an industry-driven effort to target drug residence time

Studies of structural determinants of substrate binding in the Creatine Transporter (CreaT, SLC6A8) using molecular models

Structural and molecular aspects of betaine-GABA transporter 1 (BGT1) and its relation to brain function

COVER: conformational oversampling as data augmentation for molecules

Predicting drug resistance related to ABC transporters using unsupervised Consensus Self-Organizing Maps

Using Machine Learning Methods and Structural Alerts for Prediction of Mitochondrial Toxicity

Exhaustive sampling of docking poses reveals binding hypotheses for propafenone type inhibitors of P-glycoprotein

Functional alterations by a subgroup of neonicotinoid pesticides in human dopaminergic neurons

Structural Insights into Neonicotinoids and N-Unsubstituted Metabolites on Human nAChRs by Molecular Docking, Dynamics Simulations, and Calcium Imaging

Fingerprint-based in silico models for the prediction of P-glycoprotein substrates and inhibitors

Ligand- and Structure-based Approaches for Transmembrane Transporter Modeling

Off-targetP ML: an open source machine learning framework for off-target panel safety assessment of small molecules

Using Jupyter Notebooks for re-training machine learning models

Structural Studies of GABAA Receptor Binding Sites: Which Experimental Structure Tells us What?

Path4Drug: Data Science Workflow for Identification of Tissue-Specific Biological Pathways Modulated by Toxic Drugs

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