(Q21198766)

1013008269

16 August 2022

Geoffrey R. Hutchison

6

Geoffrey R Hutchison

Geoffrey R

Hutchison

1 reference

16 August 2022

5

Tim Vandermeersch

Tim

Vandermeersch

1 reference

16 August 2022

2

Michael Banck

Michael

Banck

1 reference

16 August 2022

Craig A James

3

Craig A

James

1 reference

1013008269

16 August 2022

Chris Morley

series ordinal

4

author given names

Chris

author last names

Morley

1 reference

1013008269

Journal of Cheminformatics

16 August 2022

language of work or name

English

0 references

publication date

2011

0 references

published in

0 references

volume

3

0 references

page(s)

33

0 references

issue

1

0 references

copyright license

Creative Commons Attribution 2.0 Generic

start time

7 October 2011

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.10.1186/1758-2946-3-33

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/1758-2946-3-33

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19 March 2017

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Automatic atom type and bond type perception in molecular mechanical calculations

7 April 2017

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7 April 2017

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Pharmer: efficient and exact pharmacophore search

28 May 2017

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PyADF--a scripting framework for multiscale quantum chemistry

12 September 2017

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Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress

12 September 2017

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Modular Chemical Descriptor Language (MCDL): Stereochemical modules

12 September 2017

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Binary classification of aqueous solubility using support vector machines with reduction and recombination feature selection

12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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12 September 2017

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FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects

12 September 2017

1 reference

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A virtual library of constrained cyclic tetrapeptides that mimics all four side-chain orientations for over half the reverse turns in the protein data bank.

12 September 2017

1 reference

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Accurate and interpretable computational modeling of chemical mutagenicity

12 September 2017

1 reference

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Superimpose: a 3D structural superposition server

12 September 2017

1 reference

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Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

12 September 2017

1 reference

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A Java chemical structure editor supporting the Modular Chemical Descriptor Language (MCDL).

12 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

A mining minima approach to exploring the docking pathways of p-nitrocatechol sulfate to YopH.

12 September 2017

1 reference

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A general approach for developing system-specific functions to score protein-ligand docked complexes using support vector inductive logic programming.

12 September 2017

1 reference

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SuperSite: dictionary of metabolite and drug binding sites in proteins

27 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

DOVIS 2.0: an efficient and easy to use parallel virtual screening tool based on AutoDock 4.0.

30 May 2018

1 reference

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sMOL Explorer: an open source, web-enabled database and exploration tool for Small MOLecules datasets

30 May 2018

1 reference

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The environmental fate of organic pollutants through the global microbial metabolism

30 May 2018

1 reference

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TMACC: interpretable correlation descriptors for quantitative structure-activity relationships.

30 May 2018

1 reference

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Molecular modeling of the human serotonin(1A) receptor: role of membrane cholesterol in ligand binding of the receptor

30 May 2018

1 reference

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A series of natural flavonoids as thrombin inhibitors: structure-activity relationships

29 November 2018

1 reference

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Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields.

29 November 2018

1 reference

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A list of organic kryptoracemates.

29 November 2018

1 reference

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Accessible haptic technology for drug design applications

29 November 2018

1 reference

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A Gibbs free energy correlation for automated docking of carbohydrates.

29 November 2018

1 reference

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ChemDB update--full-text search and virtual chemical space.

29 November 2018

1 reference

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Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Multifingerprint based similarity searches for targeted class compound selection.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Substructure mining using elaborate chemical representation.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Anchor-GRIND: filling the gap between standard 3D QSAR and the GRid-INdependent descriptors

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

OOPSE: an object-oriented parallel simulation engine for molecular dynamics.

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

29 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3198950

Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM

29 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21982300

12 December 2020

inferred from PubMed ID database lookup

Modular Chemical Descriptor Language (MCDL): composition, connectivity, and supplementary modules

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/21982300

12 December 2020

inferred from PubMed ID database lookup

Samb V ca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

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

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

Chemical Knowledge for the Semantic Web

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

A Collaborative Informatics Infrastructure for Multi-Scale Science

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

XtalOpt: An open-source evolutionary algorithm for crystal structure prediction

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

The Generation of a Unique Machine Description for Chemical Structures-A Technique Developed at Chemical Abstracts Service

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

Development of chemical markup language (CML) as a system for handling complex chemical content

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

Brute-force pharmacophore assessment and scoring with Open3DQSAR.

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-3-33

7 January 2021

Identifiers

DOI

10.1186/1758-2946-3-33

1 reference

journals/jcheminf/OBoyleBJMVH11

563922

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

https://scigraph.springernature.com/pub.10.1186/1758-2946-3-33

1 reference

9 September 2019

563922

1 reference

1 reference

1 reference