(Q35235591)

7 August 2017

title

Implementation and evaluation of a docking-rescoring method using molecular footprint comparisons (English)

1 reference

7 August 2017

Trent E Balius

1

1 reference

7 August 2017

Sudipto Mukherjee

series ordinal

2

1 reference

7 August 2017

Robert C Rizzo

series ordinal

3

1 reference

7 August 2017

publication date

3 May 2011

1 reference

Journal of Computational Chemistry

7 August 2017

published in

1 reference

7 August 2017

volume

32

1 reference

7 August 2017

issue

10

1 reference

7 August 2017

page(s)

2273-2289

1 reference

Docking validation resources: protein family and ligand flexibility experiments

7 August 2017

cites work

1 reference

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13 July 2018

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13 July 2018

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13 July 2018

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13 July 2018

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The use of protein-ligand interaction fingerprints in docking.

13 July 2018

1 reference

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Recommendations for evaluation of computational methods

13 July 2018

1 reference

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13 July 2018

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13 July 2018

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Molecular insight into the interaction between IFABP and PA by using MM-PBSA and alanine scanning methods

13 July 2018

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Comparison of topological, shape, and docking methods in virtual screening.

13 July 2018

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Optimizing fragment and scaffold docking by use of molecular interaction fingerprints

13 July 2018

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13 July 2018

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Development and validation of a modular, extensible docking program: DOCK 5.

13 July 2018

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13 July 2018

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13 July 2018

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13 July 2018

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13 July 2018

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Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes.

13 July 2018

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Structure of the epidermal growth factor receptor kinase domain alone and in complex with a 4-anilinoquinazoline inhibitor

13 July 2018

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Structure-based design of novel potent nonpeptide thrombin inhibitors

13 July 2018

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13 July 2018

1 reference

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Structural basis for inhibition promiscuity of dual specific thrombin and factor Xa blood coagulation inhibitors

13 July 2018

1 reference

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The maximal affinity of ligands

13 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3181325

Oxyanion-mediated inhibition of serine proteases

13 July 2018

1 reference

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Dihydropyrancarboxamides related to zanamivir: a new series of inhibitors of influenza virus sialidases. 2. Crystallographic and molecular modeling study of complexes of 4-amino-4H-pyran-6-carboxamides and sialidase from influenza virus types A and B

13 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3181325

A geometric approach to macromolecule-ligand interactions

13 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3181325

Structure-based strategies for drug design and discovery

13 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3181325

Binding of antifusion peptides with HIVgp41 from molecular dynamics simulations: quantitative correlation with experiment.

13 July 2018

1 reference

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

21 January 2018

1 reference

General model for estimation of the inhibition of protein kinases using Monte Carlo simulations

21 January 2018

1 reference

Energetic decomposition with the generalized-born and Poisson-Boltzmann solvent models: lessons from association of G-protein components.

21 January 2018

1 reference

Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based drug design.

21 January 2018

1 reference

Interaction profiles of protein kinase-inhibitor complexes and their application to virtual screening

21 January 2018

1 reference

Maximum common binding modes (MCBM): consensus docking scoring using multiple ligand information and interaction fingerprints

21 January 2018

1 reference

Position specific interaction dependent scoring technique for virtual screening based on weighted protein--ligand interaction fingerprint profiles

21 January 2018

1 reference

APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening.

21 January 2018

1 reference

Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21541962

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21541962

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Knowledge-based interaction fingerprint scoring: a simple method for improving the effectiveness of fast scoring functions

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21541962

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1002/JCC.21814

1 reference

7 August 2017

DBLP publication ID

journals/jcc/BaliusMR11

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

7 August 2017

1 reference