Works matching IS 17582946 AND DT 2014 AND VI 6 AND IP 1

Results: 79

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0048-0

By:

Sushko, Yurii;
Novotarskyi, Sergii;
Körner, Robert;
Vogt, Joachim;
Abdelaziz, Ahmed;
Tetko, Igor V.

Publication type:

Article

A molecular fragment cheminformatics roadmap for mesoscopic simulation.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0045-3

By:

Truszkowski, Andreas;
Daniel, Mirco;
Kuhn, Hubert;
Neumann, Stefan;
Steinbeck, Christoph;
Zielesny, Achim;
Epple, Matthias

Publication type:

Article

InCHlib - interactive cluster heatmap for web applications.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0044-4

By:

Škuta, Ctibor;
Bartůnĕk, Petr;
Svozil, Daniel

Publication type:

Article

Quantitative estimation of pesticide-likeness for agrochemical discovery.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0042-6

By:

Avram, Sorin;
Funar-Timofei, Simona;
Borota, Ana;
Chennamaneni, Sridhar Rao;
Manchala, Anil Kumar;
Muresan, Sorel

Publication type:

Article

CheS-Mapper 2.0 for visual validation of (Q)SAR models.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/s13321-014-0041-7

By:

Gütlein, Martin;
Karwath, Andreas;
Kramer, Stefan

Publication type:

Article

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5

By:

Chambers, Jon;
Davies, Mark;
Gaulton, Anna;
Papadatos, George;
Hersey, Anne;
Overington, John

Publication type:

Article

New target prediction and visualization tools incorporating open source molecular fingerprints for TB mobile 2.0.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0038-2

By:

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

Publication type:

Article

MORT: a powerful foundational library for computational biology and CADD.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-36

By:

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

Publication type:

Article

Estimation of diffusion coefficients from voltammetric signals by support vector and gaussian process regression.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-30

By:

Bogdan, Martin;
Brugger, Dominik;
Rosenstiel, Wolfgang;
Speiser, Bernd

Publication type:

Article

Using beta binomials to estimate classification uncertainty for ensemble models.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-34

By:

Clark, Robert D.;
Wenkel Liang;
Lee, Adam C.;
Lawless, Michael S.;
Fraczkiewicz, Robert;
Waldman, Marvin

Publication type:

Article

In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-33

By:

Xian Liu;
Yuan Xu;
Shanshan Li;
Yulan Wang;
Jianlong Peng;
Cheng Luo;
Xiaomin Luo;
Mingyue Zheng;
Kaixian Chen;
Hualiang Jiang

Publication type:

Article

The influence of negative training set size on machine learning-based virtual screening.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-32

By:

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

Publication type:

Article

Efficient enumeration of monocyclic chemical graphs with given path frequencies.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-31

By:

Masaki Suzuki;
Hiroshi Nagamochi;
Tatsuya Akutsu

Publication type:

Article

Proteochemometric modeling in a Bayesian framework.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-35

By:

Cortes-Ciriano, Isidro;
van Westen, Gerard J. P.;
Lenselink, Eelke Bart;
Murrell, Daniel S.;
Bender, Andreas;
Malliavin, Thérèse

Publication type:

Article

Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-29

By:

Tyzack, Jonathan D.;
Mussa, Hamse Y.;
Williamson, Mark J.;
Kirchmair, Johannes;
Glen, Robert C.

Publication type:

Article

iDrug: a web-accessible and interactive drug discovery and design platform.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-28

By:

Xia Wang;
Haipeng Chen;
Feng Yang;
Jiayu Gong;
Shiliang Li;
Jianfeng Pei;
Xiaofeng Liu;
Hualiang Jiang;
Luhua Lai;
Honglin Li

Publication type:

Article

Expanding the fragrance chemical space for virtual screening.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-27

By:

Ruddigkeit, Lars;
Awale, Mahendra;
Reymond, Jean-Louis

Publication type:

Article

Estimation of acute oral toxicity in rat using local lazy learning.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-26

By:

Jing Lu;
Jianlong Peng;
Jinan Wang;
Qiancheng Shen;
Yi Bi;
Likun Gong;
Mingyue Zheng;
Xiaomin Luo;
Weiliang Zhu;
Hualiang Jiang;
Kaixian Chen

Publication type:

Article

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

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-23

By:

Berenger, Francois;
Voet, Arnout;
Xiao Yin Lee;
Zhang, Kam Y. J.

Publication type:

Article

QSAR DataBank - an approach for the digital organization and archiving of QSAR model information.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-25

By:

Ruusmann, Villu;
Sild, Sulev;
Maran, Uko

Publication type:

Article

The BioDICE Taverna plugin for clustering and visualization of biological data: a workflow for molecular compounds exploration.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-24

By:

Fiannaca, Antonino;
La Rosa, Massimo;
Di Fatta, Giuseppe;
Gaglio, Salvatore;
Rizzo, Riccardo;
Urso, Alfonso

Publication type:

Article

Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-22

By:

Krasowski, Matthew D.;
Ekins, Sean

Publication type:

Article

Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-21

By:

Hanser, Thierry;
Barber, Chris;
Rosser, Edward;
Vessey, Jonathan D.;
Webb, Samuel J.;
Werner, Stéphane

Publication type:

Article

Supervised extensions of chemography approaches: case studies of chemical liabilities assessment.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-20

By:

Ovchinnikova, Svetlana I.;
Bykov, Arseniy A.;
Yu Tsivadze, Aslan;
Dyachkov, Evgeny P.;
Kireeva, Natalia V.

Publication type:

Article

Condorcet and borda count fusion method for ligand-based virtual screening.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-19

By:

Ahmed, Ali;
Saeed, Faisal;
Salim, Naomie;
Abdo, Ammar

Publication type:

Article

Usage and applications of SemanticWeb techniques and technologies to support chemistry research.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-18

By:

Borkum, Mark I.;
Frey, Jeremy G.

Publication type:

Article

Chemical named entities recognition: a review on approaches and applications.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-17

By:

Eltyeb, Safaa;
Salim, Naomie

Publication type:

Article

On the validity versus utility of activity landscapes: are all activity cliffs statistically significant?

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-11

By:

Guha, Rajarshi;
Medina-Franco, José L.

Publication type:

Article

On InChI and evaluating the quality of crossreference links.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-15

By:

Galgonek, Jakub;
Vondrášek, Jiří

Publication type:

Article

The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-5

By:

Franco, Pedro;
Porta, Nuria;
Holliday, John D.;
Willett, Peter

Publication type:

Article

TCMSP: a database of systems pharmacology for drug discovery from herbalmedicines.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-13

By:

Jinlong Ru;
Peng Li;
Jinan Wang;
Wei Zhou;
Bohui Li;
Chao Huang;
Pidong Li;
Zihu Guo;
Weiyang Tao;
Yinfeng Yang;
Xue Xu;
Yan Li;
Yonghua Wang;
Ling Yang

Publication type:

Article

Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-12

By:

Bietz, Stefan;
Urbaczek, Sascha;
Schulz, Benjamin;
Rarey, Matthias

Publication type:

Article

Experimental validation of FINDSITE<sup>comb</sup> virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-16

By:

Srinivasan, Bharath;
Hongyi Zhou;
Kubanek, Julia;
Skolnick, Jeffrey

Publication type:

Article

Cross-validation pitfalls when selecting and assessing regression and classification models.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-10

By:

Krstajic, Damjan;
Buturovic, Ljubomir;
Leahy, David;
Thomas, Simon

Publication type:

Article

PharmDock: a pharmacophore-based docking program.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/1758-2946-6-14

By:

Hu, Bingjie;
Lill, Markus A.

Publication type:

Article

Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-4

By:

Thibault, Julien C.;
Roe, Daniel R.;
Facelli, Julio C.;
Cheatham III, Thomas E.

Publication type:

Article

Efficient ring perception for the chemistry development kit.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-3

By:

May, John W.;
Steinbeck, Christoph

Publication type:

Article

Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-2

By:

Haraldsdóttir, Hulda S.;
Thiele, Ines;
Fleming, Ronan M. T.

Publication type:

Article

Prediction of novel drug indications using network driven biological data prioritization and integration.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 2, doi. 10.1186/1758-2946-6-1

By:

Qabaja, Ala;
Alshalalfa, Mohammed;
Alanazi, Eisa;
Alhajj, Reda

Publication type:

Article

New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0038-2

By:

Clark, Alex;
Sarker, Malabika;
Ekins, Sean

Publication type:

Article

A generalizable definition of chemical similarity for read-across.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0039-1

By:

Floris, Matteo;
Manganaro, Alberto;
Nicolotti, Orazio;
Medda, Ricardo;
Mangiatordi, Giuseppe;
Benfenati, Emilio

Publication type:

Article

A document classifier for medicinal chemistry publications trained on the ChEMBL corpus.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0040-8

By:

Papadatos, George;
van Westen, Gerard;
Croset, Samuel;
Santos, Rita;
Trubian, Simone;
Overington, John

Publication type:

Article

CheS-Mapper 2.0 for visual validation of (Q)SAR models.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0041-7

By:

Gütlein, Martin;
Karwath, Andreas;
Kramer, Stefan

Publication type:

Article

Quantitative estimation of pesticide-likeness for agrochemical discovery.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0042-6

By:

Avram, Sorin;
Funar-Timofei, Simona;
Borota, Ana;
Chennamaneni, Sridhar;
Manchala, Anil;
Muresan, Sorel

Publication type:

Article

UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0043-5

By:

Chambers, Jon;
Davies, Mark;
Gaulton, Anna;
Papadatos, George;
Hersey, Anne;
Overington, John

Publication type:

Article

InCHlib - interactive cluster heatmap for web applications.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0044-4

By:

Škuta, Ctibor;
Bartůněk, Petr;
Svozil, Daniel

Publication type:

Article

A molecular fragment cheminformatics roadmap for mesoscopic simulation.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0045-3

By:

Truszkowski, Andreas;
Daniel, Mirco;
Kuhn, Hubert;
Neumann, Stefan;
Steinbeck, Christoph;
Zielesny, Achim;
Epple, Matthias

Publication type:

Article

BioPhytMol: a drug discovery community resource on anti-mycobacterial phytomolecules and plant extracts.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0046-2

By:

Sharma, Arun;
Dutta, Prasun;
Sharma, Maneesh;
Rajput, Neeraj;
Dodiya, Bhavna;
Georrge, John;
Kholia, Trupti;
Bhardwaj, Anshu

Publication type:

Article

Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0047-1

By:

Baumann, Désirée;
Baumann, Knut

Publication type:

Article

Prediction-driven matched molecular pairs to interpret QSARs and aid the molecular optimization process.

Published in:

Journal of Cheminformatics, 2014, v. 6, n. 1, p. 1, doi. 10.1186/s13321-014-0048-0

By:

Sushko, Yurii;
Novotarskyi, Sergii;
Körner, Robert;
Vogt, Joachim;
Abdelaziz, Ahmed;
Tetko, Igor

Publication type:

Article