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  1. Content type: Research article

    PubChem is a public repository for biological activities of small molecules. For the efficient use of its vast amount of chemical information, PubChem performs 2-dimensional (2-D) and 3-dimensional (3-D) neigh...

    Authors: Sunghwan Kim, Evan E. Bolton and Stephen H. Bryant

    Citation: Journal of Cheminformatics 2016 8:62

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  2. Content type: Software

    Scientists have long been driven by the desire to describe, organize, classify, and compare objects using taxonomies and/or ontologies. In contrast to biology, geology, and many other scientific disciplines, t...

    Authors: Yannick Djoumbou Feunang, Roman Eisner, Craig Knox, Leonid Chepelev, Janna Hastings, Gareth Owen, Eoin Fahy, Christoph Steinbeck, Shankar Subramanian, Evan Bolton, Russell Greiner and David S. Wishart

    Citation: Journal of Cheminformatics 2016 8:61

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  3. Content type: Research article

    Even though circular fingerprints have been first introduced more than 50 years ago, they are still widely used for building highly predictive, state-of-the-art (Q)SAR models. Historically, these structural fr...

    Authors: Martin Gütlein and Stefan Kramer

    Citation: Journal of Cheminformatics 2016 8:60

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  4. Content type: Research article

    Recently, methods for Chemical Named Entity Recognition (NER) have gained substantial interest, driven by the need for automatically analyzing todays ever growing collections of biomedical text. Chemical NER f...

    Authors: Maryam Habibi, David Luis Wiegandt, Florian Schmedding and Ulf Leser

    Citation: Journal of Cheminformatics 2016 8:59

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  5. Content type: Methodology

    In Quantum Chemistry, many tasks are reoccurring frequently, e.g. geometry optimizations, benchmarking series etc. Here, workflows can help to reduce the time of manual job definition and output extraction. T...

    Authors: Junaid Arshad, Alexander Hoffmann, Sandra Gesing, Richard Grunzke, Jens Krüger, Tamas Kiss, Sonja Herres-Pawlis and Gabor Terstyanszky

    Citation: Journal of Cheminformatics 2016 8:58

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  6. Content type: Software

    The concept of partial atomic charges was first applied in physical and organic chemistry and was later also adopted in computational chemistry, bioinformatics and chemoinformatics. The electronegativity equal...

    Authors: Tomáš Raček, Jana Pazúriková, Radka Svobodová Vařeková, Stanislav Geidl, Aleš Křenek, Francesco Luca Falginella, Vladimír Horský, Václav Hejret and Jaroslav Koča

    Citation: Journal of Cheminformatics 2016 8:57

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  7. Content type: Research article

    In a structure-based virtual screening, the choice of the docking program is essential for the success of a hit identification. Benchmarks are meant to help in guiding this choice, especially when undertaken ...

    Authors: Ludovic Chaput, Juan Martinez-Sanz, Nicolas Saettel and Liliane Mouawad

    Citation: Journal of Cheminformatics 2016 8:56

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  8. Content type: Research article

    This bibliometric study aims to analyze the publications in which density functional theory (DFT) plays a major role. The bibliometric analysis is performed on the full publication volume of 114,138 publicatio...

    Authors: Robin Haunschild, Andreas Barth and Werner Marx

    Citation: Journal of Cheminformatics 2016 8:52

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  9. Content type: Research article

    With a constant increase in the number of new chemicals synthesized every year, it becomes important to employ the most reliable and fast in silico screening methods to predict their safety and activity profil...

    Authors: Priyanka Banerjee, Vishal B. Siramshetty, Malgorzata N. Drwal and Robert Preissner

    Citation: Journal of Cheminformatics 2016 8:51

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  10. Content type: Research article

    Quantitative structure activity relationships (QSARs) are theoretical models that relate a quantitative measure of chemical structure to a physical property or a biological effect. QSAR predictions can be used...

    Authors: Prachi Pradeep, Richard J. Povinelli, Shannon White and Stephen J. Merrill

    Citation: Journal of Cheminformatics 2016 8:48

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  11. Content type: Preliminary communication

    This communication deals with the scientific problem of evaluating the similarity between two chemical systems, each described by a finite discrete set of elements/members, which are in turn p-dimensional vectors...

    Authors: Andrea Mauri, Davide Ballabio, Roberto Todeschini and Viviana Consonni

    Citation: Journal of Cheminformatics 2016 8:49

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  12. Content type: Database

    Xenobiotic metabolism is an active research topic but the limited amount of openly available high-quality biotransformation data constrains predictive modeling. Current database often default to commonly avail...

    Authors: Ola Spjuth, Patrik Rydberg, Egon L. Willighagen, Chris T. Evelo and Nina Jeliazkova

    Citation: Journal of Cheminformatics 2016 8:47

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  13. Content type: Software

    Ligand-based virtual screening of large small-molecule databases is an important step in the early stages of drug development. It is based on the similarity principle and is used to reduce the chemical space o...

    Authors: Athira Dilip, Samo Lešnik, Tanja Štular, Dušanka Janežič and Janez Konc

    Citation: Journal of Cheminformatics 2016 8:46

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  14. Content type: Software

    Receiver operating characteristics (ROC) curve with the calculation of area under curve (AUC) is a useful tool to evaluate the performance of biomedical and chemoinformatics data. For example, in virtual drug...

    Authors: Sakari Lätti, Sanna Niinivehmas and Olli T. Pentikäinen

    Citation: Journal of Cheminformatics 2016 8:45

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  15. Content type: Research article

    Nuclear receptors (NRs) constitute an important class of therapeutic targets. We evaluated the performance of 3D structure-based and ligand-based pharmacophore models in predicting the pharmacological profile ...

    Authors: Nathalie Lagarde, Solenne Delahaye, Jean-François Zagury and Matthieu Montes

    Citation: Journal of Cheminformatics 2016 8:43

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  16. Content type: Preliminary communication

    Liquid chromatography-high resolution mass spectrometry (LC-MS) has emerged as one of the most widely used platforms for untargeted metabolomics due to its unparalleled sensitivity and metabolite coverage. Des...

    Authors: A. McMillan, J. B. Renaud, G. B. Gloor, G. Reid and M. W. Sumarah

    Citation: Journal of Cheminformatics 2016 8:44

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  17. Content type: Software

    We have developed a new platform-independent web-based molecular viewer using JavaScript and WebGL. The molecular viewer, Molmil, has been integrated into several services offered by Protein Data Bank Japan an...

    Authors: Gert-Jan Bekker, Haruki Nakamura and Akira R. Kinjo

    Citation: Journal of Cheminformatics 2016 8:42

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  18. Content type: Research article

    Ionic liquids (ILs) found a variety of applications in today’s chemistry. Since their properties depend on the ions constituting particular ionic liquid, it is possible to synthetize IL with desired specificat...

    Authors: Maciej Barycki, Anita Sosnowska, Magdalena Piotrowska, Piotr Urbaszek, Anna Rybinska, Monika Grzonkowska and Tomasz Puzyn

    Citation: Journal of Cheminformatics 2016 8:40

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  19. Content type: Research article

    The increasing size of datasets in drug discovery makes it challenging to build robust and accurate predictive models within a reasonable amount of time. In order to investigate the effect of dataset sizes on ...

    Authors: Jonathan Alvarsson, Samuel Lampa, Wesley Schaal, Claes Andersson, Jarl E. S. Wikberg and Ola Spjuth

    Citation: Journal of Cheminformatics 2016 8:39

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  20. Content type: Research article

    Protein-binding sites prediction lays a foundation for functional annotation of protein and structure-based drug design. As the number of available protein structures increases, structural alignment based algo...

    Authors: Jun Gao, Qingchen Zhang, Min Liu, Lixin Zhu, Dingfeng Wu, Zhiwei Cao and Ruixin Zhu

    Citation: Journal of Cheminformatics 2016 8:38

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Page 5 of 35

2016 Journal Metrics

  • Speed
    42 days from submission to first decision
    15 days from acceptance to publication

    Usage 
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    1358.5 Usage Factor

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