(Q39865935)

15 September 2017

A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening (English)

1 reference

15 September 2017

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

Arnout Voet

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

author name string

Xiao Yin Lee

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

Kam Yj Zhang

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

publication date

10 May 2014

1 reference

Journal of Cheminformatics

15 September 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

volume

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

page(s)

23

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

Creative Commons Attribution 2.0 Generic

6 June 2020

copyright license

start time

10 May 2014

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

exact match

https://scigraph.springernature.com/pub.10.1186/1758-2946-6-23

0 references

cites work

Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors

1 reference

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Noncontiguous atom matching structural similarity function

22 September 2017

1 reference

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Open-source platform to benchmark fingerprints for ligand-based virtual screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Conformer generation with OMEGA: learning from the data set and the analysis of failures

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Open Babel: An open chemical toolbox

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

DEKOIS: demanding evaluation kits for objective in silico screening--a versatile tool for benchmarking docking programs and scoring functions

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Build-up algorithm for atomic correspondence between chemical structures

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

A CROC stronger than ROC: measuring, visualizing and optimizing early retrieval.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Comparison of ligand- and structure-based virtual screening on the DUD data set.

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Identification of a chemical probe for NAADP by virtual screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Benchmarking sets for molecular docking

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

22 September 2017

1 reference

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The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Autocorrelation of molecular electrostatic potential surface properties combined with partial least squares analysis as new strategy for the prediction of the activity of human A(3) adenosine receptor antagonists

22 September 2017

1 reference

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22 September 2017

1 reference

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Maximum common subgraph isomorphism algorithms for the matching of chemical structures

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarking

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Locating biologically active compounds in medium-sized heterogeneous datasets by topological autocorrelation vectors: dopamine and benzodiazepine agonists.

17 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

The comparison of geometric and electronic properties of molecular surfaces by neural networks: application to the analysis of corticosteroid-binding globulin activity of steroids.

17 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening.

17 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

PAR: a PARallel and distributed job crusher.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Pharao: pharmacophore alignment and optimization.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Comparison of correlation vector methods for ligand-based similarity searching.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

Further development of reduced graphs for identifying bioactive compounds.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4030740

20 August 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

Autocorrelation of Molecular Surface Properties for Modeling Corticosteroid Binding Globulin and Cytosolic Ah Receptor Activity by Neural Networks

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

21 January 2018

1 reference

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Molecular Descriptors for Chemoinformatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

QTPIE: Charge transfer with polarization current equalization. A fluctuating charge model with correct asymptotics

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-23

Analysis of molecular recognition: steric electrostatic and hydrophobic complementarity

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24887178

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-6-23

2 January 2022

Identifiers

DOI

10.1186/1758-2946-6-23

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

journals/jcheminf/BerengerVLZ14

6 June 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json

6 June 2020

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24887178%20AND%20SRC:MED&resulttype=core&format=json