Works matching IS 17582946 AND DT 2013 AND VI 5 AND IP 1

Results: 50

Complementary PLS and KNN algorithms for improved 3D-QSDAR consensus modeling of AhR binding.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-47

By:

Slavov, Svetoslav H.;
Pearce, Bruce A.;
Buzatu, Dan A.;
Wilkes, Jon G.;
Beger, Richard D.

Publication type:

Article

CH5M3D: an HTML5 program for creating 3D molecular structures.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-46

By:

Earley, Clarke W.

Publication type:

Article

International chemical identifier for reactions (RInChI).

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 2, doi. 10.1186/1758-2946-5-45

By:

Grethe, Guenter;
Goodma, Jonathan M.;
Alle, Chad H. G.

Publication type:

Article

Benchmarking of protein descriptor sets in proteochemometric modeling (part 2): modeling performance of 13 amino acid descriptor sets.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-42

By:

van Westen, Gerard J. P.;
Swier, Remco F.;
Cortes-Ciriano, Isidro;
Wegner, Jörg K.;
Overington, John P.;
Jzerman, Adriaan P. I.;
van Vlijmen, Herman W. T.;
Bender, Andreas

Publication type:

Article

Benchmarking of protein descriptor sets in proteochemometric modeling (part 1): comparative study of 13 amino acid descriptor sets.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-41

By:

van Westen, Gerard J. P.;
Swier, Remco F.;
Wegner, Jörg K.;
Jzerman, Adriaan P. I.;
van Vlijmen, Herman W. T.;
Bender, Andreas

Publication type:

Article

MONA -- Interactive manipulation of molecule collections.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-38

By:

Hilbig, Matthias;
Urbaczek, Sascha;
Groth, Inken;
Heuser, Stefan;
Rarey, Matthias

Publication type:

Article

Full "Laplacianised" posterior naive Bayesian algorithm.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-37

By:

Mussa, Hamse Y.;
BO Mitchell, John;
Glen, Robert C.

Publication type:

Article

LeView: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-40

By:

Caboche, Ségolène

Publication type:

Article

Cheminformatics for the masses: a chance to increase educational opportunities for the next generation of cheminformaticians.

Published in:

2013

By:

Wild, David J.

Publication type:

Editorial

The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-36

By:

Cereto-Massagué, Adrià;
Ojeda, María José;
Joosten, Robbie P.;
Valls, Cristina;
Mulero, Miquel;
Josepa Salvado, M.;
Arola-Arnal, Anna;
Arola, Lluís;
Garcia-Vallvé, Santiago;
Pujadas, Gerard

Publication type:

Article

Rubabel: wrapping open Babel with Ruby.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-35

By:

Smith, Rob;
Williamson, Ryan;
Ventura, Dan;
Prince, John T.

Publication type:

Article

A big data approach to the ultra-fast prediction of DFT-calculated bond energies.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-34

By:

Xiaohui Qu;
Latino, Diogo A. R. S.;
Aires-de-Sousa, Joao

Publication type:

Article

Inferring multi-target QSAR models with taxonomy-based multi-task learning.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-33

By:

Rosenbaum, Lars;
Dörr, Alexander;
Bauer, Matthias R.;
Boeckler, Frank M.;
Zell, Andreas

Publication type:

Article

MOLE 2.0: advanced approach for analysis of biomacromolecular channels.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-39

By:

Sehnal, David;
Svobodová Vařeková, Radka;
Berka, Karel;
Pravda, Lukáš;
Navrátilová, Veronika;
Banáš, Pavel;
Ionescu, Crina-Maria;
Otyepka, Michal;
Koča, Jaroslav

Publication type:

Article

Predicting the protein targets for athletic performance-enhancing substances.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-31

By:

Mavridis, Lazaros;
Mitchell, John B. O.

Publication type:

Article

Drug repositioning: amachine-learning approach through data integration.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-30

By:

Francesco Napolitano;
Yan Zhao;
Moreira, Vânia M.;
Tagliaferri, Roberto;
Kere, Juha;
D'Amato, Mauro;
Greco, Dario

Publication type:

Article

From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-25

By:

De Jong, Wibe A.;
Walker, Andrew M.;
Hanwell, Marcus D.

Publication type:

Article

The ChEMBL database as linked open data.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-23

By:

Willighagen, Egon L.;
Waagmeester, Andra;
Spjuth, Ola;
Ansell, Peter;
Williams, Antony J.;
Tkachenko, Valery;
Hastings, Janna;
Chen, Bin;
Wild, David J.

Publication type:

Article

Review of "Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)" by Mikhail E Elyashberg, Antony Williams and Kirill Blinov.

Published in:

2013

By:

Steinbeck, Christoph

Publication type:

Book Review

HIM-herbal ingredients in-vivo metabolism database.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-28

By:

Hong Kang;
Kailin Tang;
Qi Liu;
Yi Sun;
Qi Huang;
Ruixin Zhu;
Jun Gao;
Duanfeng Zhang;
Chenggang Huang;
Zhiwei Cao

Publication type:

Article

Defining a novel k-nearest neighbours approach to assess the applicability domain of a QSAR model for reliable predictions.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-27

By:

Sahigara, Faizan;
Ballabio, Davide;
Todeschini, Roberto;
Consonni, Viviana

Publication type:

Article

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

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-26

By:

Riniker, Sereina;
Landrum, Gregory A.

Publication type:

Article

Using Pareto points for model identification in predictive toxicology.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-16

By:

Palczewska, Anna;
Neagu, Daniel;
Ridley, Mick

Publication type:

Article

Applications of the InChI in cheminformatics with the CDK and Bioclipse.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-14

By:

Spjuth, Ola;
Berg, Arvid;
Adams, Samuel;
Willighagen, Egon L.

Publication type:

Article

JSME: a free molecule editor in JavaScript.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-24

By:

Bienfait, Bruno;
Ertl, Peter

Publication type:

Article

In-silico design of computational nucleic acids for molecular information processing.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-22

By:

Ramlan, Effirul Ikhwan;
Zauner, Klaus-Peter

Publication type:

Article

A tandem regression-outlier analysis of a ligand cellular system for key structural modifications around ligand binding.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-21

By:

Ying-Ting Lin

Publication type:

Article

Extracting and connecting chemical structures from text sources using chemicalize.org.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-20

By:

Southan, Christopher;
Stracz, Andras

Publication type:

Article

Druggable chemical space and enumerative combinatorics.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-19

By:

Melvin J. Yu

Publication type:

Article

Predicting pK<sub>a</sub> values from EEM atomic charges.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-18

By:

Vařeková, Radka Svobodová;
Geidl, Stanislav;
Ionescu, Crina-Maria;
Skřehota, Ondřej;
Bouchal, Tomáš;
Sehnal, David;
Abagyan, Ruben;
Koča, Jaroslav

Publication type:

Article

Computational mass spectrometry for small molecules.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-12

By:

Scheubert, Kerstin;
Hufsky, Franziska;
Böcker, Sebastian

Publication type:

Article

The influence of the inactives subset generation on the performance of machine learning methods.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-17

By:

Smusz, Sabina;
Kurczab, Rafał;
Bojarski, Andrzej J.

Publication type:

Article

Mining basic active structures from a large-scale database.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-15

By:

Takada, Naoto;
Ohmori, Norihito;
Okada, Takashi

Publication type:

Article

TB Mobile: a mobile app for anti-tuberculosis molecules with known targets.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-13

By:

Ekins, Sean;
Clark, Alex M.;
Sarker, Malabika

Publication type:

Article

UniChem: a unified chemical structure cross-referencing and identifier tracking system.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-3

By:

Chambers, Jon;
Davies, Mark;
Gaulton, Anna;
Hersey, Anne;
Velankar, Sameer;
Petryszak, Robert;
Hastings, Janna;
Bellis, Louisa;
McGlinchey, Shaun;
Overington, John P.

Publication type:

Article

Dragon exploration system on marine sponge compounds interactions.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-11

By:

Sagar, Sunil;
Kaur, Mandeep;
Radovanovic, Aleksandar;
Bajic, Vladimir B.

Publication type:

Article

InChI in the wild: an assessment of InChIKey searching in Google.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-10

By:

Southan, Christopher

Publication type:

Article

Random forests for feature selection in QSPR Models - an application for predicting standard enthalpy of formation of hydrocarbons.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-9

By:

Teixeira, Ana L.;
Leal, João P.;
Falcao, Andre O.

Publication type:

Article

InChI - the worldwide chemical structure identifier standard.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-7

By:

Heller, Stephen;
McNaught, Alan;
Stein, Stephen;
Tchekhovskoi, Dmitrii;
Pletnev, Igor

Publication type:

Article

Enhanced ranking of PknB Inhibitors using data fusion methods.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-2

By:

Seal, Abhik;
Yogeeswari, Perumal;
Sriram, Dharmaranjan;
Consortium, O. S. D. D.;
Wild, David J.

Publication type:

Article

New solvation free energy function comprising intermolecular solvation and intramolecular self-solvation terms.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-8

By:

Hwanho Choi;
Hongsuk Kang;
Hwangseo Park

Publication type:

Article

Drug-likeness analysis of traditional Chinese medicines: 2. Characterization of scaffold architectures for drug-like compounds, non-drug-like compounds, and natural compounds from traditional Chinese medicines.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-5

By:

Sheng Tian;
Youyong Li;
Junmei Wang;
Xiaojie Xu;
Lei Xu;
Xiaohong Wang;
Lei Chen;
Tingjun Hou

Publication type:

Article

Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM).

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-4

By:

Oprisiu, Ioana;
Novotarskyi, Sergii;
Tetko, Igor V

Publication type:

Article

First steps towards semantic descriptions of electronic laboratory notebook records.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-52

By:

Coles, Simon J.;
Frey, Jeremy G.;
Bird, Colin L.;
Whitby, Richard J.;
Day, Aileen E.

Publication type:

Article

CVDHD: a cardiovascular disease herbal database for drug discovery and network pharmacology.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-51

By:

Jiangyong Gu;
Yuanshen Gui;
Lirong Chen;
Gu Yuan;
Xiaojie Xu

Publication type:

Article

Improving structural similarity based virtual screening using background knowledge.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-50

By:

Girschick, Tobias;
Puchbauer, Lucia;
Kramer, Stefan

Publication type:

Article

Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-49

By:

Paricharak, Shardul;
Klenka, Tom;
Augustin, Martin;
Patel, Umesh A.;
Bender, Andreas

Publication type:

Article

Molecule database framework: a framework for creating database applications with chemical structure search capability.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-48

By:

Kiener, Joos

Publication type:

Article

Chemical datuments as scientific enablers.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-6

By:

Rzepa, Henry S.

Publication type:

Article

PubChem3D: conformer ensemble accuracy.

Published in:

Journal of Cheminformatics, 2013, v. 5, n. 1, p. 1, doi. 10.1186/1758-2946-5-1

By:

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

Publication type:

Article