(Q33223544)

24 July 2017

title

Here be dragons: docking and screening in an uncharted region of chemical space (English)

1 reference

24 July 2017

2

John J Irwin

0 references

Brian K. Shoichet

series ordinal

3

object named as

Brian K Shoichet

0 references

Ruth Brenk

object named as

Ruth Brenk

series ordinal

1

0 references

publication date

16 September 2005

1 reference

Journal of Biomolecular Screening

24 July 2017

number of pages

8

1 reference

based on heuristic

inferred from page(s)

published in

1 reference

24 July 2017

volume

10

1 reference

24 July 2017

issue

7

1 reference

24 July 2017

page(s)

667-674

1 reference

Experimental screening of dihydrofolate reductase yields a "test set" of 50,000 small molecules for a computational data-mining and docking competition

24 July 2017

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

ZINC--a free database of commercially available compounds for virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Soft docking and multiple receptor conformations in virtual screening

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Testing a flexible-receptor docking algorithm in a model binding site

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Tautomerism in computer-aided drug design

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Comparing Performance of Computational Tools for Combinatorial Library Design

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

High throughput screening identifies novel inhibitors of Escherichia coli dihydrofolate reductase that are competitive with dihydrofolate

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Virtual screening to enrich hit lists from high-throughput screening: a case study on small-molecule inhibitors of angiogenin.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

A model binding site for testing scoring functions in molecular docking

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Protein-protein docking with multiple residue conformations and residue substitutions

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

X-Ray crystal structures of Candida albicans dihydrofolate reductase: high resolution ternary complexes in which the dihydronicotinamide moiety of NADPH is displaced by an inhibitor

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Flexible ligand docking using conformational ensembles

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Loop and subdomain movements in the mechanism of Escherichia coli dihydrofolate reductase: crystallographic evidence

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

A geometric approach to macromolecule-ligand interactions

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Dihydrofolate Reductase: X-ray Structure of the Binary Complex with Methotrexate

14 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=1532927

Inhibitors of dihydrodipicolinate reductase, a key enzyme of the diaminopimelate pathway of Mycobacterium tuberculosis.

14 July 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

Automated docking with grid-based energy evaluation

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

Molecular docking using shape descriptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

Matching chemistry and shape in molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

Calculation of electrostatic potentials in an enzyme active site

21 January 2018

1 reference

https://api.crossref.org/works/10.1177%2F1087057105281047

Ab initio study on tautomerism of 2-thiouracil in the gas phase and in solution

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/16170052

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1177/1087057105281047

1 reference

24 July 2017

1 reference

24 July 2017

1 reference