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DOCK 6: Impact of new features and current docking performance

Journal of computational chemistry, 2015-06, Vol.36 (15), p.1132-1156

2015

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Pharmacophore-Based Similarity Scoring for DOCK

The journal of physical chemistry. B, 2015-01, Vol.119 (3), p.1083-1102

2015

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Inhibition of fatty acid binding proteins elevates brain anandamide levels and produces analgesia

PloS one, 2014-04, Vol.9 (4), p.e94200-e94200

2014

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DOCK 6: combining techniques to model RNA-small molecule complexes

RNA (Cambridge), 2009-06, Vol.15 (6), p.1219-1230

2009

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Docking Validation Resources: Protein Family and Ligand Flexibility Experiments

Journal of chemical information and modeling, 2010-11, Vol.50 (11), p.1986-2000

2010

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Fatty acid binding protein 5 regulates docetaxel sensitivity in taxane-resistant prostate cancer cells

PloS one, 2023-10, Vol.18 (10), p.e0292483

2023

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HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations

Proceedings of the National Academy of Sciences - PNAS, 2006-01, Vol.103 (4), p.915-920

2006

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Targeting fatty acid binding protein (FABP) anandamide transporters - a novel strategy for development of anti-inflammatory and anti-nociceptive drugs

PloS one, 2012-12, Vol.7 (12), p.e50968-e50968

2012

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Structure and inhibition of Cryptococcus neoformans sterylglucosidase to develop antifungal agents

Nature communications, 2021-10, Vol.12 (1), p.5885-5885, Article 5885

2021

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Structural Basis for Ceramide Recognition and Hydrolysis by Human Neutral Ceramidase

Structure (London), 2015-08, Vol.23 (8), p.1482-1491

2015

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Small-Molecule Anticancer Compounds Selectively Target the Hemopexin Domain of Matrix Metalloproteinase-9

Cancer research (Chicago, Ill.), 2011-07, Vol.71 (14), p.4977-4988

2011

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Inhibition of HIV Entry by Targeting the Envelope Transmembrane Subunit gp41

Current HIV research, 2016-01, Vol.14 (3), p.283-294

2016

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Incarvillateine produces antinociceptive and motor suppressive effects via adenosine receptor activation

PloS one, 2019-06, Vol.14 (6), p.e0218619-e0218619

2019

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Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations

Journal of chemical theory and computation, 2008-09, Vol.4 (9), p.1526-1540

2008

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FABP1 controls hepatic transport and biotransformation of Δ9-THC

Scientific reports, 2019-05, Vol.9 (1), Article 7588

2019

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Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

Journal of chemical theory and computation, 2006-01, Vol.2 (1), p.128-139

2006

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Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit

Journal of chemical information and modeling, 2023-09, Vol.63 (18), p.5803-5822

2023

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Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK

Journal of computational chemistry, 2024-10

2024

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Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A

Bioorganic & medicinal chemistry, 2015-09, Vol.23 (17), p.5489-5495

2015

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Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20

Biochemistry (Easton), 2010-05, Vol.49 (17), p.3575-3592

2010

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Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design

Journal of chemical information and modeling, 2014-02, Vol.54 (2), p.518-529

2014

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Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir

Journal of chemical theory and computation, 2023-11, Vol.19 (21), p.7934-7945

2023

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Free Energy Landscapes from SARS-CoV‑2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket

Journal of the American Chemical Society, 2021-08, Vol.143 (30), p.11349-11360

2021

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Identification of a Water-Coordinating HER2 Inhibitor by Virtual Screening Using Similarity-Based Scoring

Biochemistry (Easton), 2018-08, Vol.57 (32), p.4934-4951

2018

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A molecular evolution algorithm for ligand design in DOCK

Journal of computational chemistry, 2022-11, Vol.43 (29), p.1942-1963

2022

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DOCK 6: Impact of new features and current docking performance

Pharmacophore-Based Similarity Scoring for DOCK

Inhibition of fatty acid binding proteins elevates brain anandamide levels and produces analgesia

DOCK 6: combining techniques to model RNA-small molecule complexes

Docking Validation Resources: Protein Family and Ligand Flexibility Experiments

Fatty acid binding protein 5 regulates docetaxel sensitivity in taxane-resistant prostate cancer cells

HIV-1 Protease Flaps Spontaneously Open and Reclose in Molecular Dynamics Simulations

Targeting fatty acid binding protein (FABP) anandamide transporters - a novel strategy for development of anti-inflammatory and anti-nociceptive drugs

Structure and inhibition of Cryptococcus neoformans sterylglucosidase to develop antifungal agents

Structural Basis for Ceramide Recognition and Hydrolysis by Human Neutral Ceramidase

Small-Molecule Anticancer Compounds Selectively Target the Hemopexin Domain of Matrix Metalloproteinase-9

Inhibition of HIV Entry by Targeting the Envelope Transmembrane Subunit gp41

Incarvillateine produces antinociceptive and motor suppressive effects via adenosine receptor activation

Origins of Resistance Conferred by the R292K Neuraminidase Mutation via Molecular Dynamics and Free Energy Calculations

FABP1 controls hepatic transport and biotransformation of Δ9-THC

Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions

Descriptor-Driven de Novo Design Algorithms for DOCK6 Using RDKit

Fragment and torsion biasing algorithms for construction of small organic molecules in proteins using DOCK

Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A

Origins of Resistance to the HIVgp41 Viral Entry Inhibitor T20

Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design

Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir

Free Energy Landscapes from SARS-CoV‑2 Spike Glycoprotein Simulations Suggest that RBD Opening Can Be Modulated via Interactions in an Allosteric Pocket

Identification of a Water-Coordinating HER2 Inhibitor by Virtual Screening Using Similarity-Based Scoring

A molecular evolution algorithm for ligand design in DOCK

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