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Development of Safe Drugs: The hERG Challenge

Medicinal research reviews, 2018-03, Vol.38 (2), p.525-555

2018

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Effects of protein-protein interactions and ligand binding on the ion permeation in KCNQ1 potassium channel

PloS one, 2018-02, Vol.13 (2), p.e0191905

2018

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Structural analysis of hERG channel blockers and the implications for drug design

Journal of molecular graphics & modelling, 2023-05, Vol.120, p.108405, Article 108405

2023

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Targeting cytotoxic lymphocyte antigen 4 (CTLA-4) in breast cancer

European journal of medical research, 2024-07, Vol.29 (1), p.353-12, Article 353

2024

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Revealing the atomistic details behind the binding of B7–1 to CD28 and CTLA-4: A comprehensive protein-protein modelling study

Biochimica et biophysica acta. General subjects, 2018-12, Vol.1862 (12), p.2764-2778

2018

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GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds

Scientific reports, 2021-05, Vol.11 (1), p.9510-9510, Article 9510

2021

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Cardiac Late Sodium Channel Current Is a Molecular Target for the Sodium/Glucose Cotransporter 2 Inhibitor Empagliflozin

Circulation (New York, N.Y.), 2021-06, Vol.143 (22), p.2188-2204

2021

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Computational Characterization of Small Molecules Binding to the Human XPF Active Site and Virtual Screening to Identify Potential New DNA Repair Inhibitors Targeting the ERCC1-XPF Endonuclease

International journal of molecular sciences, 2018-04, Vol.19 (5), p.1328

2018

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Coinhibitory Receptor Expression and Immune Checkpoint Blockade: Maintaining a Balance in CD8 + T Cell Responses to Chronic Viral Infections and Cancer

Frontiers in immunology, 2017-09, Vol.8, p.1215-1215

2017

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Virtual screening and biological evaluation of inhibitors targeting the XPA-ERCC1 interaction

PloS one, 2012-12, Vol.7 (12), p.e51329

2012

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Binding modes of hERG blockers: an unsolved mystery in the drug design arena

Expert opinion on drug discovery, 2018-03, Vol.13 (3), p.207-210

2018

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Target identification of small molecules: an overview of the current applications in drug discovery

BMC biotechnology, 2023-10, Vol.23 (1), p.1-44, Article 44

2023

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Modelling DNA Repair Pathways: Recent Advances and Future Directions

Current pharmaceutical design, 2016-01, Vol.22 (23), p.3527

2016

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Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: implications for side effects of general anesthesia

PloS one, 2012-06, Vol.7 (6), p.e37251

2012

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Comprehensive in vitro characterization of PD-L1 small molecule inhibitors

Scientific reports, 2019-08, Vol.9 (1), p.12392-19, Article 12392

2019

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Computational insights into the mechanisms underlying structural destabilization and recovery in trafficking-deficient hERG mutants

Frontiers in molecular biosciences, 2024-08, Vol.11, p.1341727

2024

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A structure-based computational workflow to predict liability and binding modes of small molecules to hERG

Scientific reports, 2020-10, Vol.10 (1), p.16262, Article 16262

2020

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New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy

Journal of molecular graphics & modelling, 2016-04, Vol.65, p.71-82

2016

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Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations

Computers in biology and medicine, 2023-01, Vol.152, p.106442-106442, Article 106442

2023

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Tackling Immune Targets for Breast Cancer: Beyond PD-1/PD-L1 Axis

Frontiers in oncology, 2021-03, Vol.11, p.628138-628138

2021

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Entropy in bimolecular simulations: A comprehensive review of atomic fluctuations-based methods

Journal of molecular graphics & modelling, 2015-11, Vol.62, p.105-117

2015

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Outcomes of Implant Exchange and Latissimus Dorsi Flap Replacement After Breast Implant Complications

Aesthetic plastic surgery, 2024-05

2024

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Assessing Molecular Docking Tools to Guide the Design of Polymeric Materials Formulations: A Case Study of Canola and Soybean Protein

Polymers, 2022-09, Vol.14 (17), p.3690

2022

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A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

Toxicology letters, 2014-11, Vol.230 (3), p.382-392

2014

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Targeting DNA Repair in Tumor Cells via Inhibition of ERCC1–XPF

Journal of medicinal chemistry, 2019-09, Vol.62 (17), p.7684-7696

2019

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Development of Safe Drugs: The hERG Challenge

Effects of protein-protein interactions and ligand binding on the ion permeation in KCNQ1 potassium channel

Structural analysis of hERG channel blockers and the implications for drug design

Targeting cytotoxic lymphocyte antigen 4 (CTLA-4) in breast cancer

Revealing the atomistic details behind the binding of B7–1 to CD28 and CTLA-4: A comprehensive protein-protein modelling study

GPCR_LigandClassify.py; a rigorous machine learning classifier for GPCR targeting compounds

Cardiac Late Sodium Channel Current Is a Molecular Target for the Sodium/Glucose Cotransporter 2 Inhibitor Empagliflozin

Computational Characterization of Small Molecules Binding to the Human XPF Active Site and Virtual Screening to Identify Potential New DNA Repair Inhibitors Targeting the ERCC1-XPF Endonuclease

Coinhibitory Receptor Expression and Immune Checkpoint Blockade: Maintaining a Balance in CD8 + T Cell Responses to Chronic Viral Infections and Cancer

Virtual screening and biological evaluation of inhibitors targeting the XPA-ERCC1 interaction

Binding modes of hERG blockers: an unsolved mystery in the drug design arena

Target identification of small molecules: an overview of the current applications in drug discovery

Modelling DNA Repair Pathways: Recent Advances and Future Directions

Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: implications for side effects of general anesthesia

Comprehensive in vitro characterization of PD-L1 small molecule inhibitors

Computational insights into the mechanisms underlying structural destabilization and recovery in trafficking-deficient hERG mutants

A structure-based computational workflow to predict liability and binding modes of small molecules to hERG

New design of nucleotide excision repair (NER) inhibitors for combination cancer therapy

Discovery of allosteric SHP2 inhibitors through ensemble-based consensus molecular docking, endpoint and absolute binding free energy calculations

Tackling Immune Targets for Breast Cancer: Beyond PD-1/PD-L1 Axis

Entropy in bimolecular simulations: A comprehensive review of atomic fluctuations-based methods

Outcomes of Implant Exchange and Latissimus Dorsi Flap Replacement After Breast Implant Complications

Assessing Molecular Docking Tools to Guide the Design of Polymeric Materials Formulations: A Case Study of Canola and Soybean Protein

A human ether-á-go-go-related (hERG) ion channel atomistic model generated by long supercomputer molecular dynamics simulations and its use in predicting drug cardiotoxicity

Targeting DNA Repair in Tumor Cells via Inhibition of ERCC1–XPF

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