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  1. Content type: Preliminary communication

    On the one hand, ligand efficiency (LE) and the binding efficiency index (BEI), which are binding properties (B) averaged versus the heavy atom count (HAC: LE) or molecular weight (MW: BEI), have recently been...

    Authors: Jaroslaw Polanski, Aleksandra Tkocz and Urszula Kucia

    Citation: Journal of Cheminformatics 2017 9:49

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  2. Content type: Research article

    This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to generate structures with certain specified desirable...

    Authors: Marcus Olivecrona, Thomas Blaschke, Ola Engkvist and Hongming Chen

    Citation: Journal of Cheminformatics 2017 9:48

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  3. Content type: Research article

    Self-interactions Proteins (SIPs) is important for their biological activity owing to the inherent interaction amongst their secondary structures or domains. However, due to the limitations of experimental Sel...

    Authors: Ji-Yong An, Lei Zhang, Yong Zhou, Yu-Jun Zhao and Da-Fu Wang

    Citation: Journal of Cheminformatics 2017 9:47

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  4. Content type: Research article

    Natural products represent a prominent source of pharmaceutically and industrially important agents. Calculating the chemical similarity of two molecules is a central task in cheminformatics, with applications...

    Authors: Michael A. Skinnider, Chris A. Dejong, Brian C. Franczak, Paul D. McNicholas and Nathan A. Magarvey

    Citation: Journal of Cheminformatics 2017 9:46

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  5. Content type: Research article

    The increase of publicly available bioactivity data in recent years has fueled and catalyzed research in chemogenomics, data mining, and modeling approaches. As a direct result, over the past few years a multi...

    Authors: Eelke B. Lenselink, Niels ten Dijke, Brandon Bongers, George Papadatos, Herman W. T. van Vlijmen, Wojtek Kowalczyk, Adriaan P. IJzerman and Gerard J. P. van Westen

    Citation: Journal of Cheminformatics 2017 9:45

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  6. Content type: Research article

    The goal of defining an applicability domain for a predictive classification model is to identify the region in chemical space where the model’s predictions are reliable. The boundary of the applicability doma...

    Authors: Waldemar Klingspohn, Miriam Mathea, Antonius ter Laak, Nikolaus Heinrich and Knut Baumann

    Citation: Journal of Cheminformatics 2017 9:44

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  7. Content type: Research article

    Drug design of protein kinase inhibitors is now greatly enabled by thousands of publicly available X-ray structures, extensive ligand binding data, and optimized scaffolds coming off patent. The extensive dat...

    Authors: Dilip Narayanan, Osman A. B. S. M. Gani, Franz X. E. Gruber and Richard A. Engh

    Citation: Journal of Cheminformatics 2017 9:43

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  8. Content type: Research article

    In recent years, research in artificial neural networks has resurged, now under the deep-learning umbrella, and grown extremely popular. Recently reported success of DL techniques in crowd-sourced QSAR and pre...

    Authors: Alexios Koutsoukas, Keith J. Monaghan, Xiaoli Li and Jun Huan

    Citation: Journal of Cheminformatics 2017 9:42

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  9. Content type: Research article

    The mechanism of each chemical reaction in a metabolic network can be represented as a set of atom mappings, each of which relates an atom in a substrate metabolite to an atom of the same element in a product ...

    Authors: German A. Preciat Gonzalez, Lemmer R. P. El Assal, Alberto Noronha, Ines Thiele, Hulda S. Haraldsdóttir and Ronan M. T. Fleming

    Citation: Journal of Cheminformatics 2017 9:39

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  10. Content type: Erratum

    Authors: Jiangming Sun, Nina Jeliazkova, Vladimir Chupakhin, Jose-Felipe Golib-Dzib, Ola Engkvist, Lars Carlsson, Jörg Wegner, Hugo Ceulemans, Ivan Georgiev, Vedrin Jeliazkov, Nikolay Kochev, Thomas J. Ashby and Hongming Chen

    Citation: Journal of Cheminformatics 2017 9:41

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    The original article was published in Journal of Cheminformatics 2017 9:17

  11. Content type: Software

    Analyzing files containing chemical information is at the core of cheminformatics. Each analysis may require a unique workflow. This paper describes the chemalot and chemalot_knime open source packages. Chemal...

    Authors: Man-Ling Lee, Ignacio Aliagas, Jianwen A. Feng, Thomas Gabriel, T. J. O’Donnell, Benjamin D. Sellers, Bernd Wiswedel and Alberto Gobbi

    Citation: Journal of Cheminformatics 2017 9:38

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  12. Content type: Software

    In previous reports, Marrero-Ponce et al. proposed algebraic formalisms for characterizing topological (2D) and chiral (2.5D) molecular features through atom- and bond-based ToMoCoMD-CARDD (acronym for Topolo...

    Authors: José R. Valdés-Martiní, Yovani Marrero-Ponce, César R. García-Jacas, Karina Martinez-Mayorga, Stephen J. Barigye, Yasser Silveira Vaz d‘Almeida, Hai Pham-The, Facundo Pérez-Giménez and Carlos A. Morell

    Citation: Journal of Cheminformatics 2017 9:35

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  13. Content type: Software

    The Chemistry Development Kit (CDK) is a widely used open source cheminformatics toolkit, providing data structures to represent chemical concepts along with methods to manipulate such structures and perform ...

    Authors: Egon L. Willighagen, John W. Mayfield, Jonathan Alvarsson, Arvid Berg, Lars Carlsson, Nina Jeliazkova, Stefan Kuhn, Tomáš Pluskal, Miquel Rojas-Chertó, Ola Spjuth, Gilleain Torrance, Chris T. Evelo, Rajarshi Guha and Christoph Steinbeck

    Citation: Journal of Cheminformatics 2017 9:33

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    The Erratum to this article has been published in Journal of Cheminformatics 2017 9:53

  14. Content type: Research article

    An important aspect of chemoinformatics and material-informatics is the usage of machine learning algorithms to build Quantitative Structure Activity Relationship (QSAR) models. The RANdom SAmple Consensus (RA...

    Authors: Omer Kaspi, Abraham Yosipof and Hanoch Senderowitz

    Citation: Journal of Cheminformatics 2017 9:34

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  15. Content type: Research article

    In mass spectrometry-based untargeted metabolomics, rarely more than 30% of the compounds are identified. Without the true identity of these molecules it is impossible to draw conclusions about the biological ...

    Authors: Ivana Blaženović, Tobias Kind, Hrvoje Torbašinović, Slobodan Obrenović, Sajjan S. Mehta, Hiroshi Tsugawa, Tobias Wermuth, Nicolas Schauer, Martina Jahn, Rebekka Biedendieck, Dieter Jahn and Oliver Fiehn

    Citation: Journal of Cheminformatics 2017 9:32

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  16. Content type: Research article

    Despite the increasingly digital nature of society there are some areas of research that remain firmly rooted in the past; in this case the laboratory notebook, the last remaining paper component of an experim...

    Authors: Samantha Kanza, Cerys Willoughby, Nicholas Gibbins, Richard Whitby, Jeremy Graham Frey, Jana Erjavec, Klemen Zupančič, Matjaž Hren and Katarina Kovač

    Citation: Journal of Cheminformatics 2017 9:31

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  17. Content type: Software

    CPANNatNIC is software for development of counter-propagation artificial neural network models. Besides the interface for training of a new neural network it also provides an interface for visualisation of the...

    Authors: Viktor Drgan, Špela Župerl, Marjan Vračko, Claudia Ileana Cappelli and Marjana Novič

    Citation: Journal of Cheminformatics 2017 9:30

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  18. Content type: Software

    The era of big data is influencing the way how rational drug discovery and the development of bioactive molecules is performed and versatile tools are needed to assist in molecular design workflows. Scaffold H...

    Authors: Till Schäfer, Nils Kriege, Lina Humbeck, Karsten Klein, Oliver Koch and Petra Mutzel

    Citation: Journal of Cheminformatics 2017 9:28

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  19. Content type: Software

    In recent years, predictive models based on machine learning techniques have proven to be feasible and effective in drug discovery. However, to develop such a model, researchers usually have to combine multipl...

    Authors: Jie Dong, Zhi-Jiang Yao, Min-Feng Zhu, Ning-Ning Wang, Ben Lu, Alex F. Chen, Ai-Ping Lu, Hongyu Miao, Wen-Bin Zeng and Dong-Sheng Cao

    Citation: Journal of Cheminformatics 2017 9:27

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  20. Content type: Research article

    Large purchasable screening libraries of small molecules afforded by commercial vendors are indispensable sources for virtual screening (VS). Selecting an optimal screening library for a specific VS campaign i...

    Authors: Jun Shang, Huiyong Sun, Hui Liu, Fu Chen, Sheng Tian, Peichen Pan, Dan Li, Dexin Kong and Tingjun Hou

    Citation: Journal of Cheminformatics 2017 9:25

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  21. Content type: Research article

    Patents are an important source of information for effective decision making in drug discovery. Encouragingly, freely accessible patent-chemistry databases are now in the public domain. However, at present the...

    Authors: Stefan Senger

    Citation: Journal of Cheminformatics 2017 9:26

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Page 3 of 36

2017 Journal Metrics

  • Speed
    80 days from submission to first decision
    136 days from submission to acceptance
    15.7 days from acceptance to publication

    977 Altmetric mentions