Works matching IS 17582946 AND DT 2011 AND VI 3 AND IP 1

Results: 54

New developments on the cheminformatics open workflow environment CDK-Taverna.

Published in:: 2011
Publication type:: Product Review

Automated annotation of chemical names in the literature with tunable accuracy.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 52, doi. 10.1186/1758-2946-3-52
Publication type:: Article

An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 51, doi. 10.1186/1758-2946-3-51
Publication type:: Article

MyChemise: A 2D drawing program that uses morphing for visualisation purposes.

Published in:: 2011
Publication type:: Product Review

Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain.

Published in:: 2011
Publication type:: Product Review

2D-Qsar for 450 types of amino acid induction peptides with a novel substructure pair descriptor having wider scope.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 50, doi. 10.1186/1758-2946-3-50
Publication type:: Article

The past, present and future of Scientific discourse.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 46, doi. 10.1186/1758-2946-3-46
Publication type:: Article

PubChem3D: a new resource for scientists.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 32, doi. 10.1186/1758-2946-3-32
Publication type:: Article

Semantic science and its communication a personal view.

Published in:: 2011
Publication type:: Editorial

Open Bibliography for Science, Technology, and Medicine.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 47, doi. 10.1186/1758-2946-3-47
Publication type:: Article

Ami - The chemist's amanuensis.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 45, doi. 10.1186/1758-2946-3-45
Publication type:: Article

CML: Evolution and design.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 44, doi. 10.1186/1758-2946-3-44
Publication type:: Article

The semantics of Chemical Markup Language (CML): dictionaries and conventions.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 43, doi. 10.1186/1758-2946-3-43
Publication type:: Article

The semantic architecture of the World-Wide Molecular Matrix (WWMM).

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 42, doi. 10.1186/1758-2946-3-42
Publication type:: Article

OSCAR4: a flexible architecture for chemical text-mining.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 41, doi. 10.1186/1758-2946-3-41
Publication type:: Article

Mining chemical information from open patents.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 40, doi. 10.1186/1758-2946-3-40
Publication type:: Article

CMLLite: a design philosophy for CML.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 39, doi. 10.1186/1758-2946-3-39
Publication type:: Article

The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 38, doi. 10.1186/1758-2946-3-38
Publication type:: Article

Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 37, doi. 10.1186/1758-2946-3-37
Publication type:: Article

Openness as infrastructure.

Published in:: 2011
Publication type:: Opinion

Three stories about the conduct of science: Past, future, and present.

Published in:: 2011
Publication type:: Opinion

Adventures in public data.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 34, doi. 10.1186/1758-2946-3-34
Publication type:: Article

Open Babel: An open chemical toolbox.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 33, doi. 10.1186/1758-2946-3-33
Publication type:: Article

Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 29, doi. 10.1186/1758-2946-3-29
Publication type:: Article

Statistical filtering for NMR based structure generation.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 31, doi. 10.1186/1758-2946-3-31
Publication type:: Article

Structural diversity of biologically interesting datasets: a scaffold analysis approach.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 30, doi. 10.1186/1758-2946-3-30
Publication type:: Article

PubChem3D: Biologically relevant 3-D similarity.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 26, doi. 10.1186/1758-2946-3-26
Publication type:: Article

AZOrange - High performance open source machine learning for QSAR modeling in a graphical programming environment.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 28, doi. 10.1186/1758-2946-3-28
Publication type:: Article

Theoretical NMR correlations based Structure Discussion.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 27, doi. 10.1186/1758-2946-3-27
Publication type:: Article

PubChem3D: Shape compatibility filtering using molecular shape quadrupoles.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 25, doi. 10.1186/1758-2946-3-25
Publication type:: Article

Data governance in predictive toxicology: A review.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 24, doi. 10.1186/1758-2946-3-24
Publication type:: Article

4D Flexible Atom-Pairs: An efficient probabilistic conformational space comparison for ligandbased virtual screening.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 23, doi. 10.1186/1758-2946-3-23
Publication type:: Article

Predicting a small molecule-kinase interaction map: A machine learning approach.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 22, doi. 10.1186/1758-2946-3-22
Publication type:: Article

Consistent two-dimensional visualization of protein-ligand complex series.

Published in:: Journal of Cheminformatics, 2011, v. 3, n. 1, p. 21, doi. 10.1186/1758-2946-3-21
Publication type:: Article

PubChem3D: Diversity of shape.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-9

By:

Bolton, Evan E.;
Sunghwan Kim;
Bryant, Stephen H.

Publication type:

Article

Confab - Systematic generation of diverse low-energy conformers.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-8

By:

O'Boyle, Noel M.;
Vandermeersch, Tim;
Flynn, Christopher J.;
Maguire, Anita R.;
Hutchison, Geoffrey R.

Publication type:

Article

Use of structure-activity landscape index curves and curve integrals to evaluate the performance of multiple machine learning prediction models.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-7

By:

LeDonne, Jr., Norman C.;
Rissolo, Kevin;
Bulgarelli, James;
Tini, Leonard

Publication type:

Article

FlaME: Flash Molecular Editor - a 2D structure input tool for the web.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-6

By:

Dallakian, Pavel;
Haider, Norbert

Publication type:

Article

Modular Chemical Descriptor Language (MCDL): Stereochemical modules.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-5

By:

Gakh, Andrei A.;
Burnett, Michael N.;
Trepalin, Sergei V.;
Yarkov, Alexander V.

Publication type:

Article

PubChem3D: Conformer generation.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-4

By:

Bolton, Evan E.;
Sunghwan Kim;
Bryant, Stephen H.

Publication type:

Article

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-3

By:

Hinselmann, Georg;
Rosenbaum, Lars;
Jahn, Andreas;
Fechner, Nikolas;
Zell, Andreas

Publication type:

Article

Chemical Entity Semantic Specification: Knowledge representation for efficient semantic cheminformatics and facile data integration.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-20

By:

Chepelev, Leonid L.;
Dumontier, Michel

Publication type:

Article

Resource description framework technologies in chemistry.

Published in:

2011

By:

Willighagen, Egon L.;
Brändle, Martin P.

Publication type:

Proceeding

Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-2

By:

Mazanetz, Michael P.;
Ichihara, Osamu;
Law, Richard J.;
Whittaker, Mark

Publication type:

Article

AMBIT RESTful web services: an implementation of the OpenTox application programming interface.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-18

By:

Jeliazkova, Nina;
Jeliazkov, Vedrin

Publication type:

Article

ChemicalTagger: A tool for semantic text-mining in chemistry.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-17

By:

Hawizy, Lezan;
Jessop, David M.;
Adams, Nico;
Murray-Rust, Peter

Publication type:

Article

Interpreting linear support vector machine models with heat map molecule coloring.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-11

By:

Rosenbaum, Lars;
Hinselmann, Georg;
Jahn, Andreas;
Zell, Andreas

Publication type:

Article

Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-14

By:

Southan, Christopher;
Boppana, Kiran;
Jagarlapudi, Sarma A. R. P.;
Muresan, Sorel

Publication type:

Article

Linked open drug data for pharmaceutical research and development.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-19

By:

Samwald, Matthias;
Jentzsch, Anja;
Bouton, Christopher;
Kallesøe, Claus Stie;
Willighagen, Egon;
Hajagos, Janos;
Marshall, M. Scott;
Prud'hommeaux, Eric;
Hassanzadeh, Oktie;
Pichler, Elgar;
Stephens, Susie

Publication type:

Article

PubChem3D: Similar conformers.

Published in:

Journal of Cheminformatics, 2011, v. 3, n. 1, p. 1, doi. 10.1186/1758-2946-3-13

By:

Bolton, Evan E.;
Sunghwan Kim;
Bryant, Stephen H.

Publication type:

Article