Works matching IS 17582946 AND DT 2012 AND VI 4 AND IP 1

Results: 39

chem<sup>f</sup>: A purely functional chemistry toolkit.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-38

By:

Häck, Stefan;
Riedl, Rainer

Publication type:

Article

HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-25

By:

Pierens, Gregory K.;
Brossi, Steven;
Yang, Zhengyi;
Reutens, David C.;
Vegh, Viktor

Publication type:

Article

Systematic benchmark of substructure search in molecular graphs - From Ullmann to VF2.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-13

By:

Ehrlich, Hans-Christian;
Rarey, Matthias

Publication type:

Article

InChI: connecting and navigating chemistry.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 33, doi. 10.1186/1758-2946-4-33

By:

Williams, Antony J.

Publication type:

Article

Automated compound classification using a chemical ontology.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 40, doi. 10.1186/1758-2946-4-40

By:

Bobach, Claudia;
Böhme, Timo;
Laube, Ulf;
Püschel, Anett;
Weber, Lutz

Publication type:

Article

Voting-based consensus clustering for combining multiple clusterings of chemical structures.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 37, doi. 10.1186/1758-2946-4-37

By:

Saeed, Faisal;
Salim, Naomie;
Abdo, Ammar

Publication type:

Article

Review of "Statistical Modelling of Molecular Descriptors in QSAR/QSPR"

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 36, doi. 10.1186/1758-2946-4-36

By:

Balaban, Alexandru T.

Publication type:

Article

Consistency of systematic chemical identifiers within and between small-molecule databases.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 35, doi. 10.1186/1758-2946-4-35

By:

Akhondi, Saber A.;
Kors, Jan A.;
Muresan, Sorel

Publication type:

Article

InChI: a user's perspective.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 34, doi. 10.1186/1758-2946-4-34

By:

Bachrach, Steven M.

Publication type:

Article

InChIKey collision resistance: an experimental testing.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 39, doi. 10.1186/1758-2946-4-39

By:

Pletnev, Igor;
Erin, Andrey;
McNaught, Alan;
Blinov, Kirill;
Tchekhovskoi, Dmitrii;
Heller, Steve

Publication type:

Article

Simulating the drug discovery pipeline: a Monte Carlo approach.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 32, doi. 10.1186/1758-2946-4-32

By:

Yu, Melvin J.

Publication type:

Article

Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 31, doi. 10.1186/1758-2946-4-31

By:

Mingyun Shen;
Sheng Tian;
Youyong Li;
Qian Li;
Xiaojie Xu;
Junmei Wang;
Tingjun Hou

Publication type:

Article

Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 28, doi. 10.1186/1758-2946-4-28

By:

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

Publication type:

Article

Applied and implied semantics in rystallographic publishing.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 19, doi. 10.1186/1758-2946-4-19

By:

McMahon, Brian

Publication type:

Article

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 15, doi. 10.1186/1758-2946-4-15

By:

Phadungsukanan, Weerapong;
Kraft, Markus;
Townsend, Joe A;
Murray-Rust, Peter

Publication type:

Article

A rule-based algorithm for automatic bond type perception.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 26, doi. 10.1186/1758-2946-4-26

By:

Qian Zhang;
Wei Zhang;
Youyong Li;
Junmei Wang;
Liling Zhang;
Tingjun Hou

Publication type:

Article

Template-based combinatorial enumeration of virtual compound libraries for lipids.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 23, doi. 10.1186/1758-2946-4-23

By:

Sud, Manish;
Fahy, Eoin;
Subramaniam, Shankar

Publication type:

Article

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 22, doi. 10.1186/1758-2946-4-22

By:

O'Boyle, Noel M.

Publication type:

Article

mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LAT<sub>E</sub>X code.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 24, doi. 10.1186/1758-2946-4-24

By:

Brefo-Mensah, Eric K.;
Palmer, Michael

Publication type:

Article

OMG: Open Molecule Generator.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 21, doi. 10.1186/1758-2946-4-21

By:

Peironcely, Julio E.;
Rojas-Chertó, Miguel;
Fichera, Davide;
Reijmers, Theo;
Coulier, Leon;
Faulon, Jean-Loup;
Hankemeier, Thomas

Publication type:

Article

Mining collections of compounds with Screening Assistant 2.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 20, doi. 10.1186/1758-2946-4-20

By:

Le Guilloux, Vincent;
Arrault, Alban;
Colliandre, Lionel;
Bourg, Stéphane;
Vayer, Philippe;
Morin-Allory, Luc

Publication type:

Article

Computational analysis and predictive modeling of small molecule modulators of microRNA.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 16, doi. 10.1186/1758-2946-4-16

By:

Jamal, Salma;
Periwal, Vinita;
Scaria, Vinod

Publication type:

Article

FragVLib a free database mining software for generating "Fragment-based Virtual Library" using pocket similarity search of ligand-receptor complexes.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 18, doi. 10.1186/1758-2946-4-18

By:

Khashan, Raed

Publication type:

Article

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 17, doi. 10.1186/1758-2946-4-17

By:

Hanwell, Marcus D.;
Curtis, Donald E.;
Lonie, David C.;
Vandermeersch, Tim;
Zurek, Eva;
Hutchison, Geoffrey R.

Publication type:

Article

In-silico predictive mutagenicity model generation using supervised learning approaches.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 10, doi. 10.1186/1758-2946-4-10

By:

Seal, Abhik;
Passi, Anurag;
Jaleel, U. C. Abdul;
Wild, David J. Wild

Publication type:

Article

Semantic physical science.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 14, doi. 10.1186/1758-2946-4-14

By:

Murray-Rust, Peter;
Rzepa, Henry S.

Publication type:

Article

Fast rule-based bioactivity prediction using associative classification mining.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 29, doi. 10.1186/1758-2946-4-29

By:

Pulan Yu;
Wild, David J.

Publication type:

Article

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 27, doi. 10.1186/1758-2946-4-27

By:

Schreyer, Adrian M.;
Blundell, Tom

Publication type:

Article

Building an R&D chemical registration system.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 11, doi. 10.1186/1758-2946-4-11

By:

Martin, Elyett;
Monge, Aurï¿½lien;
Duret, Jacques-Antoine;
Gualandi, Federico;
Peitsch, Manuel C;
Popspisil, Pavel

Publication type:

Article

A chemical specialty semantic network for the Unified Medical Language System.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 9, doi. 10.1186/1758-2946-4-9

By:

Morrey, C Paul;
Perl, Yehoshua;
Halper, Michael;
Ling Chen;
Huanying ï¿½Helen" Gu

Publication type:

Article

The Molecule Cloud--compact visualization of large collections of molecules.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 12, doi. 10.1186/1758-2946-4-12
Publication type:: Article

Structure-based classification and ontology in chemistry.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 8, doi. 10.1186/1758-2946-4-8
Publication type:: Article

Blind trials of computer-assisted structure elucidation software.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 5, doi. 10.1186/1758-2946-4-5
Publication type:: Article

CheS-Mapper - Chemical Space Mapping and Visualization in 3D.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 7, doi. 10.1186/1758-2946-4-7
Publication type:: Article

Improving integrative searching of systems chemical biology data using semantic annotation.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 6, doi. 10.1186/1758-2946-4-6
Publication type:: Article

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinaselike chemical space.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 4, doi. 10.1186/1758-2946-4-4
Publication type:: Article

LICSS - a chemical spreadsheet in microsoft excel.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 3, doi. 10.1186/1758-2946-4-3
Publication type:: Article

Predicting the mechanism of phospholipidosis.

Published in:: Journal of Cheminformatics, 2012, v. 4, n. 1, p. 2, doi. 10.1186/1758-2946-4-2
Publication type:: Article

Making SharePoint® Chemically Aware™.

Published in:

Journal of Cheminformatics, 2012, v. 4, n. 1, p. 1, doi. 10.1186/1758-2946-4-1

By:

Tallapragada, Kartik;
Chewning, Joseph;
Kombo, David;
Ludwick, Beverly

Publication type:

Article