(Q28533958)

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Ligand pose and orientational sampling in molecular docking

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Ligand pose and orientational sampling in molecular docking (English)

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John J Irwin

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Brian K. Shoichet

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Brian K Shoichet

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Ryan G Coleman

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Michael Carchia

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Teague Sterling

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2013

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Creative Commons Attribution 4.0 International

1 October 2013

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Identification of novel adenosine A(2A) receptor antagonists by virtual screening.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3787967

2 June 2018

Detailed analysis of grid-based molecular docking: A case study of CDOCKER-A CHARMm-based MD docking algorithm.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3787967

2 June 2018

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3787967

2 June 2018

Receptor-based virtual ligand screening for the identification of novel CDC25 phosphatase inhibitors

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Novel non-peptide beta-secretase inhibitors derived from structure-based virtual screening and bioassay.

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

NF-kappaB inducing kinase (NIK) inhibitors: identification of new scaffolds using virtual screening.

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Discovery of non-peptide inhibitors of Plasmepsin II by structure-based virtual screening.

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Structure-based virtual screening approach to the discovery of novel PTPMT1 phosphatase inhibitors.

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Molecular docking using shape descriptors

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Rapid context-dependent ligand desolvation in molecular docking

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

ICM-DISCO docking by global energy optimization with fully flexible side-chains

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Contribution of conformer focusing to the uncertainty in predicting free energies for protein-ligand binding

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

A Formal Basis for the Heuristic Determination of Minimum Cost Paths

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Automated docking with grid-based energy evaluation

1 reference

https://api.crossref.org/works/10.1371%2FJOURNAL.PONE.0075992

21 January 2018

Discovery of novel human acrosin inhibitors by virtual screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/24098414

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Discovery of diverse human dihydroorotate dehydrogenase inhibitors as immunosuppressive agents by structure-based virtual screening

1 reference

https://pubmed.ncbi.nlm.nih.gov/24098414

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Structure-based virtual screening approach to identify novel classes of Cdc25B phosphatase inhibitors

1 reference

https://pubmed.ncbi.nlm.nih.gov/24098414

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Atomic Charge Parameters for the Finite Difference Poisson-Boltzmann Method Using Electronegativity Neutralization

1 reference

https://pubmed.ncbi.nlm.nih.gov/24098414

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1371/JOURNAL.PONE.0075992

0 references

2013PLoSO...875992C

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PubMed publication ID

0 references

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