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FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery

Bioinformatics (Oxford, England), 2017-11, Vol.33 (22), p.3658-3660

2017

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FAF-Drugs3: a web server for compound property calculation and chemical library design

Nucleic acids research, 2015-07, Vol.43 (W1), p.W200-W207

2015

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Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

Scientific reports, 2017-04, Vol.7 (1), p.46277, Article 46277

2017

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Computational and artificial intelligence-based approaches for drug metabolism and transport prediction

Trends in pharmacological sciences (Regular ed.), 2024-01, Vol.45 (1), p.39-55

2024

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Pharmacogenetics of human sulfotransferases and impact of amino acid exchange on Phase II drug metabolism

Drug discovery today, 2022-11, Vol.27 (11), p.103349, Article 103349

2022

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FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

BMC bioinformatics, 2008-09, Vol.9 (1), p.396-396, Article 396

2008

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Insights into the substrate binding mechanism of SULT1A1 through molecular dynamics with excited normal modes simulations

Scientific reports, 2021-06, Vol.11 (1), p.13129-13129, Article 13129

2021

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New machine learning and physics-based scoring functions for drug discovery

Scientific reports, 2021-02, Vol.11 (1), p.3198-19, Article 3198

2021

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Frog2: Efficient 3D conformation ensemble generator for small compounds

Nucleic acids research, 2010-07, Vol.38 (Web Server issue), p.W622-W627

2010

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Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9

PLoS computational biology, 2022-01, Vol.18 (1), p.e1009820

2022

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Toward in silico structure-based ADMET prediction in drug discovery

Drug discovery today, 2012, Vol.17 (1), p.44-55

2012

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Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C930

PloS one, 2018-05, Vol.13 (5), p.e0197249-e0197249

2018

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Role of Conformational Dynamics of Sulfotransferases SULT1A1 and SULT1A3 in Substrate Specificity

International journal of molecular sciences, 2023-12, Vol.24 (23), p.16900

2023

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Analysis of solvent-exposed and buried co-crystallized ligands: a case study to support the design of novel protein–protein interaction inhibitors

Drug discovery today, 2019-02, Vol.24 (2), p.551-559

2019

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Anti-Factor B Antibodies and Acute Postinfectious GN in Children

Journal of the American Society of Nephrology, 2020-04, Vol.31 (4), p.829-840

2020

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Structure-based virtual ligand screening: recent success stories

Combinatorial chemistry & high throughput screening, 2009-12, Vol.12 (10), p.1000-1016

2009

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Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions

ACS chemical biology, 2020-06, Vol.15 (6), p.1566-1574

2020

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MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

BMC bioinformatics, 2008-04, Vol.9 (1), p.184-184, Article 184

2008

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Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

Drug discovery today, 2010-08, Vol.15 (15), p.656-667

2010

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Pan-assay interference compounds (PAINS) that may not be too painful for chemical biology projects

Drug discovery today, 2017-08, Vol.22 (8), p.1131-1133

2017

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Insights into the molecular basis and mechanism of heme‐triggered TLR4 signalling: The role of heme‐binding motifs in TLR4 and MD2

Immunology, 2024-02, Vol.171 (2), p.181-197

2024

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MTiOpenScreen: a web server for structure-based virtual screening

Nucleic acids research, 2015-07, Vol.43 (W1), p.W448-W454

2015

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Pharmacogenomics of the cytochrome P450 2C family: impacts of amino acid variations on drug metabolism

Drug discovery today, 2017-02, Vol.22 (2), p.366-376

2017

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Mechanistic insights into P-glycoprotein ligand transport and inhibition revealed by enhanced molecular dynamics simulations

Computational and structural biotechnology journal, 2024-12, Vol.23, p.2548-2564

2024

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Comparative structural and evolutionary analyses predict functional sites in the artemisinin resistance malaria protein K13

Scientific reports, 2019-07, Vol.9 (1), p.10675-17, Article 10675

2019

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FAF-Drugs4: free ADME-tox filtering computations for chemical biology and early stages drug discovery

FAF-Drugs3: a web server for compound property calculation and chemical library design

Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors

Computational and artificial intelligence-based approaches for drug metabolism and transport prediction

Pharmacogenetics of human sulfotransferases and impact of amino acid exchange on Phase II drug metabolism

FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

Insights into the substrate binding mechanism of SULT1A1 through molecular dynamics with excited normal modes simulations

New machine learning and physics-based scoring functions for drug discovery

Frog2: Efficient 3D conformation ensemble generator for small compounds

Machine learning-driven identification of drugs inhibiting cytochrome P450 2C9

Toward in silico structure-based ADMET prediction in drug discovery

Insights into molecular mechanisms of drug metabolism dysfunction of human CYP2C930

Role of Conformational Dynamics of Sulfotransferases SULT1A1 and SULT1A3 in Substrate Specificity

Analysis of solvent-exposed and buried co-crystallized ligands: a case study to support the design of novel protein–protein interaction inhibitors

Anti-Factor B Antibodies and Acute Postinfectious GN in Children

Structure-based virtual ligand screening: recent success stories

Fr-PPIChem: An Academic Compound Library Dedicated to Protein-Protein Interactions

MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening

Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery

Pan-assay interference compounds (PAINS) that may not be too painful for chemical biology projects

Insights into the molecular basis and mechanism of heme‐triggered TLR4 signalling: The role of heme‐binding motifs in TLR4 and MD2

MTiOpenScreen: a web server for structure-based virtual screening

Pharmacogenomics of the cytochrome P450 2C family: impacts of amino acid variations on drug metabolism

Mechanistic insights into P-glycoprotein ligand transport and inhibition revealed by enhanced molecular dynamics simulations

Comparative structural and evolutionary analyses predict functional sites in the artemisinin resistance malaria protein K13

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