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An open-source drug discovery platform enables ultra-large virtual screens

Nature (London), 2020-04, Vol.580 (7805), p.663

2020

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Small-molecule library screening by docking with PyRx

Methods in molecular biology (Clifton, N.J.), 2015, Vol.1263, p.243

2015

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New additions to the ClusPro server motivated by CAPRI

Proteins, structure, function, and bioinformatics, 2017-03, Vol.85 (3), p.435-444

2017

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Molecular Docking: Shifting Paradigms in Drug Discovery

International journal of molecular sciences, 2019-09, Vol.20 (18), p.4331

2019

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PLIP: fully automated protein-ligand interaction profiler

Nucleic acids research, 2015-07, Vol.43 (W1), p.W443

2015

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Improvements, trends, and new ideas in molecular docking: 2012-2013 in review

Journal of molecular recognition, 2015-10, Vol.28 (10), p.581-604

2015

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Modeling of protein–peptide interactions using the CABS-dock web server for binding site search and flexible docking

Methods (San Diego, Calif.), 2016-01, Vol.93, p.72-83

2016

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Molecular docking and structure-based drug design strategies

Molecules, 2015-07, Vol.20 (7), p.13384-13421

2015

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ZDOCK server: interactive docking prediction of protein-protein complexes and symmetric multimers

Bioinformatics (Oxford, England), 2014-06, Vol.30 (12), p.1771-1773

2014

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Machine-learning methods for ligand–protein molecular docking

Drug discovery today, 2022-01, Vol.27 (1), p.151-164

2022

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HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA

Nucleic acids research, 2019-07, Vol.47 (W1), p.W322

2019

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Ultra-large library docking for discovering new chemotypes

Nature (London), 2019-02, Vol.566 (7743), p.224

2019

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HPEPDOCK: a web server for blind peptide-protein docking based on a hierarchical algorithm

Nucleic acids research, 2018-07, Vol.46 (W1), p.W443

2018

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Inhibitory kinetics and mechanism of kaempferol on α-glucosidase

Food chemistry, 2016-01, Vol.190, p.207-215

2016

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Modeling and docking of antibody structures with Rosetta

Nature protocols, 2017-02, Vol.12 (2), p.401

2017

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CABS-dock web server for the flexible docking of peptides to proteins without prior knowledge of the binding site

Nucleic acids research, 2015-07, Vol.43 (W1), p.W419

2015

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Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration

Scientific reports, 2017-11, Vol.7 (1), p.15451-13, Article 15451

2017

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Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target?

International journal of molecular sciences, 2016-04, Vol.17 (4), p.525

2016

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A complex structure of arrestin-2 bound to a G protein-coupled receptor

Cell research, 2019-12, Vol.29 (12), p.971-983

2019

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Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

International journal of molecular sciences, 2021-04, Vol.22 (9), p.4688

2021

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A Structure-Based Drug Discovery Paradigm

International journal of molecular sciences, 2019-06, Vol.20 (11), p.2783

2019

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New approaches for computing ligand–receptor binding kinetics

Current opinion in structural biology, 2018-04, Vol.49, p.1-10

2018

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GalaxyPepDock: a protein-peptide docking tool based on interaction similarity and energy optimization

Nucleic acids research, 2015-07, Vol.43 (W1), p.W431

2015

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Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

Carbohydrate polymers, 2022-01, Vol.276, p.118644-118644, Article 118644

2022

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COACH-D: improved protein-ligand binding sites prediction with refined ligand-binding poses through molecular docking

Nucleic acids research, 2018-07, Vol.46 (W1), p.W438

2018

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An open-source drug discovery platform enables ultra-large virtual screens

Small-molecule library screening by docking with PyRx

New additions to the ClusPro server motivated by CAPRI

Molecular Docking: Shifting Paradigms in Drug Discovery

PLIP: fully automated protein-ligand interaction profiler

Improvements, trends, and new ideas in molecular docking: 2012-2013 in review

Modeling of protein–peptide interactions using the CABS-dock web server for binding site search and flexible docking

Molecular docking and structure-based drug design strategies

ZDOCK server: interactive docking prediction of protein-protein complexes and symmetric multimers

Machine-learning methods for ligand–protein molecular docking

HawkDock: a web server to predict and analyze the protein-protein complex based on computational docking and MM/GBSA

Ultra-large library docking for discovering new chemotypes

HPEPDOCK: a web server for blind peptide-protein docking based on a hierarchical algorithm

Inhibitory kinetics and mechanism of kaempferol on α-glucosidase

Modeling and docking of antibody structures with Rosetta

CABS-dock web server for the flexible docking of peptides to proteins without prior knowledge of the binding site

Protein-Ligand Blind Docking Using QuickVina-W With Inter-Process Spatio-Temporal Integration

Is It Reliable to Use Common Molecular Docking Methods for Comparing the Binding Affinities of Enantiomer Pairs for Their Protein Target?

A complex structure of arrestin-2 bound to a G protein-coupled receptor

Advances in Applying Computer-Aided Drug Design for Neurodegenerative Diseases

A Structure-Based Drug Discovery Paradigm

New approaches for computing ligand–receptor binding kinetics

GalaxyPepDock: a protein-peptide docking tool based on interaction similarity and energy optimization

Application of molecular docking in elaborating molecular mechanisms and interactions of supramolecular cyclodextrin

COACH-D: improved protein-ligand binding sites prediction with refined ligand-binding poses through molecular docking

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