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Publication search results
found 48 matches
- 2014
- Ali Ahmed, Faisal Saeed, Naomie Salim, Ammar Abdo:
Condorcet and borda count fusion method for ligand-based virtual screening. J. Cheminformatics 6(1): 19 (2014) - Sorin I. Avram, Simona Funar-Timofei, Ana Borota, Sridhar Chennamaneni, Anil Manchala, Sorel Muresan:
Quantitative estimation of pesticide-likeness for agrochemical discovery. J. Cheminformatics 6(1): 42 (2014) - Désirée Baumann, Knut Baumann:
Reliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validation. J. Cheminformatics 6(1): 47 (2014) - Francois Berenger, Arnout R. D. Voet, Xiao Yin Lee, Kam Y. J. Zhang:
A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening. J. Cheminformatics 6(1): 23 (2014) - Stefan Bietz, Sascha Urbaczek, Benjamin Schulz, Matthias Rarey:
Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes. J. Cheminformatics 6(1): 12 (2014) - Martin Bogdan, Dominik Brugger, Wolfgang Rosenstiel, Bernd Speiser:
Estimation of diffusion coefficients from voltammetric signals by support vector and gaussian process regression. J. Cheminformatics 6(1): 30 (2014) - Mark I. Borkum, Jeremy G. Frey:
Usage and applications of Semantic Web techniques and technologies to support chemistry research. J. Cheminformatics 6(1): 18 (2014) - Andrés M. Castillo, Andrés Bernal, Luc Patiny, Julien Wist:
A new method for the comparison of 1H NMR predictors based on tree-similarity of spectra. J. Cheminformatics 6(1): 9 (2014) - Jon Chambers, Mark Davies, Anna Gaulton, George Papadatos, Anne Hersey, John P. Overington:
UniChem: extension of InChI-based compound mapping to salt, connectivity and stereochemistry layers. J. Cheminformatics 6(1): 43 (2014) - Robert D. Clark, Wenkel Liang, Adam C. Lee, Michael S. Lawless, Robert Fraczkiewicz, Marvin Waldman:
Using beta binomials to estimate classification uncertainty for ensemble models. J. Cheminformatics 6(1): 34 (2014) - Alex M. Clark, Malabika Sarker, Sean Ekins:
New target prediction and visualization tools incorporating open source molecular fingerprints for TB Mobile 2.0. J. Cheminformatics 6(1): 38 (2014) - Isidro Cortes-Ciriano, Gerard J. P. van Westen, Eelke B. Lenselink, Daniel S. Murrell, Andreas Bender, Thérèse E. Malliavin:
Proteochemometric modeling in a Bayesian framework. J. Cheminformatics 6(1): 35 (2014) - Safaa Eltyeb, Naomie Salim:
Chemical named entities recognition: a review on approaches and applications. J. Cheminformatics 6(1): 17 (2014) - Antonino Fiannaca, Massimo La Rosa, Giuseppe Di Fatta, Salvatore Gaglio, Riccardo Rizzo, Alfonso Urso:
The BioDICE Taverna plugin for clustering and visualization of biological data: a workflow for molecular compounds exploration. J. Cheminformatics 6(1): 24 (2014) - Matteo Floris, Alberto Manganaro, Orazio Nicolotti, Ricardo Medda, Giuseppe Felice Mangiatordi, Emilio Benfenati:
A generalizable definition of chemical similarity for read-across. J. Cheminformatics 6(1): 39 (2014) - Pedro Franco, Nuria Porta, John D. Holliday, Peter Willett:
The use of 2D fingerprint methods to support the assessment of structural similarity in orphan drug legislation. J. Cheminformatics 6(1): 5 (2014) - Jakub Galgonek, Jirí Vondrásek:
On InChI and evaluating the quality of cross-reference links. J. Cheminformatics 6(1): 15 (2014) - Rajarshi Guha, José L. Medina-Franco:
On the validity versus utility of activity landscapes: are all activity cliffs statistically significant? J. Cheminformatics 6(1): 11 (2014) - Martin Gütlein, Andreas Karwath, Stefan Kramer:
CheS-Mapper 2.0 for visual validation of (Q)SAR models. J. Cheminformatics 6(1): 41 (2014) - Thierry Hanser, Chris Barber, Edward Rosser, Jonathan D. Vessey, Samuel J. Webb, Stéphane Werner:
Self organising hypothesis networks: a new approach for representing and structuring SAR knowledge. J. Cheminformatics 6(1): 21 (2014) - Hulda S. Haraldsdóttir, Ines Thiele, Ronan M. T. Fleming:
Comparative evaluation of open source software for mapping between metabolite identifiers in metabolic network reconstructions: application to Recon 2. J. Cheminformatics 6(1): 2 (2014) - David Hoksza, Petr Skoda, Milan Vorsilák, Daniel Svozil:
Molpher: a software framework for systematic chemical space exploration. J. Cheminformatics 6(1): 7 (2014) - Bingjie Hu, Markus A. Lill:
PharmDock: a pharmacophore-based docking program. J. Cheminformatics 6(1): 14 (2014) - Sven Kochmann:
Beryllium10: a free and simple tool for creating and managing group safety data sheets. J. Cheminformatics 6(1): 6 (2014) - Matthew D. Krasowski, Sean Ekins:
Using cheminformatics to predict cross reactivity of "designer drugs" to their currently available immunoassays. J. Cheminformatics 6(1): 22 (2014) - Damjan Krstajic, Ljubomir J. Buturovic, David E. Leahy, Simon Thomas:
Cross-validation pitfalls when selecting and assessing regression and classification models. J. Cheminformatics 6(1): 10 (2014) - Rafal Kurczab, Sabina Smusz, Andrzej J. Bojarski:
The influence of negative training set size on machine learning-based virtual screening. J. Cheminformatics 6(1): 32 (2014) - Xian Liu, Yuan Xu, Shanshan Li, Yulan Wang, Jianlong Peng, Cheng Luo, Xiaomin Luo, Mingyue Zheng, Kaixian Chen, Hualiang Jiang:
In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion. J. Cheminformatics 6(1): 33 (2014) - Jing Lu, Jianlong Peng, Jinan Wang, Qiancheng Shen, Yi Bi, Likun Gong, Mingyue Zheng, Xiaomin Luo, Weiliang Zhu, Hualiang Jiang, Kaixian Chen:
Estimation of acute oral toxicity in rat using local lazy learning. J. Cheminformatics 6(1): 26 (2014) - John W. May, Christoph Steinbeck:
Efficient ring perception for the Chemistry Development Kit. J. Cheminformatics 6(1): 3 (2014)
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