(Q35819956)

10 August 2017

Specificity quantification of biomolecular recognition and its implication for drug discovery (English)

1 reference

10 August 2017

1 reference

Zhiqiang Yan

1

1 reference

10 August 2017

Jin Wang

series ordinal

2

1 reference

10 August 2017

language of work or name

English

0 references

publication date

12 March 2012

1 reference

10 August 2017

1 reference

10 August 2017

2

1 reference

10 August 2017

309

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Creative Commons Attribution-NonCommercial-ShareAlike 3.0 Unported

10 August 2017

start time

12 March 2012

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

How does a drug molecule find its target binding site?

1 reference

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Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions.

27 July 2018

1 reference

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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

OPUS-Ca: a knowledge-based potential function requiring only Calpha positions

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

A critical assessment of docking programs and scoring functions

27 July 2018

1 reference

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The Blue Obelisk-interoperability in chemical informatics

27 July 2018

1 reference

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Application of a Theory of Enzyme Specificity to Protein Synthesis

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Specificity versus stability in computational protein design

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Hierarchical database screenings for HIV-1 reverse transcriptase using a pharmacophore model, rigid docking, solvation docking, and MM-PB/SA.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Virtual screening of chemical libraries

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Docking and scoring in virtual screening for drug discovery: methods and applications

27 July 2018

1 reference

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The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Protein topology determines binding mechanism

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Distance-scaled, finite ideal-gas reference state improves structure-derived potentials of mean force for structure selection and stability prediction

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Folding funnels, binding funnels, and protein function

27 July 2018

1 reference

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How to derive a protein folding potential? A new approach to an old problem

27 July 2018

1 reference

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Structural basis for selective inhibition of cyclooxygenase-2 by anti-inflammatory agents

27 July 2018

1 reference

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An iterative method for extracting energy-like quantities from protein structures.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Unraveling principles of lead discovery: from unfrustrated energy landscapes to novel molecular anchors.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Principles of protein-protein recognition from structure to thermodynamics

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Spin glasses and the statistical mechanics of protein folding

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Calculation of conformational ensembles from potentials of mean force. An approach to the knowledge-based prediction of local structures in globular proteins.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Binding energy landscape analysis helps to discriminate true hits from high-scoring decoys in virtual screening.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Comparative assessment of scoring functions on a diverse test set.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Assessment of programs for ligand binding affinity prediction

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

An iterative knowledge-based scoring function to predict protein-ligand interactions: I. Derivation of interaction potentials.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Native atom types for knowledge-based potentials: application to binding energy prediction

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Structural mining: self-consistent design on flexible protein-peptide docking and transferable binding affinity potential

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Computational redesign of protein-protein interaction specificity

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Optimizing physical energy functions for protein folding.

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Automated design of specificity in molecular recognition

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Cox-2-selective inhibitors: the new super aspirins

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Theory of biomolecular recognition

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Self-consistently optimized energy functions for protein structure prediction by molecular dynamics

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Funnels, pathways, and the energy landscape of protein folding: a synthesis

24 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3298884

Quantifying intrinsic specificity: a potential complement to affinity in drug screening

24 September 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22413060

12 December 2020

inferred from PubMed ID database lookup

Quantifying biological specificity: the statistical mechanics of molecular recognition

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22413060

12 December 2020

inferred from PubMed ID database lookup

Energy landscape theory, funnels, specificity, and optimal criterion of biomolecular binding

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/22413060

12 December 2020

inferred from PubMed ID database lookup

Validation of the general purpose Tripos 5.2 force field

1 reference

Crossref

https://api.crossref.org/works/10.1038%2FSREP00309

7 January 2021

inferred from DOI database lookup

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1 reference

Crossref

https://api.crossref.org/works/10.1038%2FSREP00309

7 January 2021

inferred from DOI database lookup

Identifiers

DOI

10.1038/SREP00309

1 reference

Dimensions Publication ID

10 August 2017

0 references

1 reference

10 August 2017

PubMed publication ID

22413060

1 reference