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  1. Content type: Software

    Chemical named entity recognition (NER) is an active field of research in biomedical natural language processing. To facilitate the development of new and superior chemical NER systems, BioCreative released th...

    Authors: Ilia Korvigo, Maxim Holmatov, Anatolii Zaikovskii and Mikhail Skoblov

    Citation: Journal of Cheminformatics 2018 10:28

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  2. Content type: Research article

    There has been a growing interest in multitask prediction in chemoinformatics, helped by the increasing use of deep neural networks in this field. This technique is applied to multitarget data sets, where comp...

    Authors: Antonio de la Vega de León, Beining Chen and Valerie J. Gillet

    Citation: Journal of Cheminformatics 2018 10:26

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  3. Content type: Research article

    Tuberculosis (TB) is the world’s leading infectious killer with 1.8 million deaths in 2015 as reported by WHO. It is therefore imperative that alternate routes of identification of novel anti-TB compounds are ...

    Authors: Anurag Passi, Neeraj Kumar Rajput, David J. Wild and Anshu Bhardwaj

    Citation: Journal of Cheminformatics 2018 10:24

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  4. Content type: Research article

    Computer descriptions of chemical molecular connectivity are necessary for searching chemical databases and for predicting chemical properties from molecular structure. In this article, the ongoing work to des...

    Authors: Miguel Quirós, Saulius Gražulis, Saulė Girdzijauskaitė, Andrius Merkys and Antanas Vaitkus

    Citation: Journal of Cheminformatics 2018 10:23

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  5. Content type: Research article

    The Reaction InChI (RInChI) extends the idea of the InChI, which provides a unique descriptor of molecular structures, towards reactions. Prototype versions of the RInChI have been available since 2011. The fi...

    Authors: Guenter Grethe, Gerd Blanke, Hans Kraut and Jonathan M. Goodman

    Citation: Journal of Cheminformatics 2018 10:22

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  6. Content type: Research article

    Nuclear receptors (NR) are a class of proteins that are responsible for sensing steroid and thyroid hormones and certain other molecules. In that case, NR have the ability to regulate the expression of specifi...

    Authors: Tianyi Qiu, Dingfeng Wu, Jingxuan Qiu and Zhiwei Cao

    Citation: Journal of Cheminformatics 2018 10:21

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  7. Content type: Research

    In synthesis planning, the goal is to synthesize a target molecule from available starting materials, possibly optimizing costs such as price or environmental impact of the process. Current algorithmic approac...

    Authors: Rolf Fagerberg, Christoph Flamm, Rojin Kianian, Daniel Merkle and Peter F. Stadler

    Citation: Journal of Cheminformatics 2018 10:19

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  8. Content type: Research article

    Lipophilicity is a major determinant of ADMET properties and overall suitability of drug candidates. We have developed large-scale models to predict water–octanol distribution coefficient (logD) for chemical c...

    Authors: Maris Lapins, Staffan Arvidsson, Samuel Lampa, Arvid Berg, Wesley Schaal, Jonathan Alvarsson and Ola Spjuth

    Citation: Journal of Cheminformatics 2018 10:17

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  9. Content type: Database

    Dye-sensitized solar cells (DSSCs) have garnered a lot of attention in recent years. The solar energy to power conversion efficiency of a DSSC is influenced by various components of the cell such as the dye, e...

    Authors: Vishwesh Venkatraman, Rajesh Raju, Solon P. Oikonomopoulos and Bjørn K. Alsberg

    Citation: Journal of Cheminformatics 2018 10:18

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  10. Content type: Software

    With the increasing development of biotechnology and informatics technology, publicly available data in chemistry and biology are undergoing explosive growth. Such wealthy information in these data needs to b...

    Authors: Jie Dong, Zhi-Jiang Yao, Lin Zhang, Feijun Luo, Qinlu Lin, Ai-Ping Lu, Alex F. Chen and Dong-Sheng Cao

    Citation: Journal of Cheminformatics 2018 10:16

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  11. Content type: Research article

    Protein ligand interaction fingerprints are a powerful approach for the analysis and assessment of docking poses to improve docking performance in virtual screening. In this study, a novel interaction fingerpr...

    Authors: Julia B. Jasper, Lina Humbeck, Tobias Brinkjost and Oliver Koch

    Citation: Journal of Cheminformatics 2018 10:15

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  12. Content type: Research article

    A number of anti-retroviral drugs are being used for treating Human Immunodeficiency Virus (HIV) infection. Due to emergence of drug resistant strains, there is a constant quest to discover more effective anti...

    Authors: Abid Qureshi, Akanksha Rajput, Gazaldeep Kaur and Manoj Kumar

    Citation: Journal of Cheminformatics 2018 10:12

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  13. Content type: Research article

    Both the automated generation of reaction networks and the automated prediction of synthetic trees require, in one way or another, the definition of possible transformations a molecule can undergo. One way of ...

    Authors: Pieter P. Plehiers, Guy B. Marin, Christian V. Stevens and Kevin M. Van Geem

    Citation: Journal of Cheminformatics 2018 10:11

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  14. Content type: Research article

    The collection of chemical structure information and associated experimental data for quantitative structure–activity/property relationship (QSAR/QSPR) modeling is facilitated by an increasing number of public...

    Authors: Kamel Mansouri, Chris M. Grulke, Richard S. Judson and Antony J. Williams

    Citation: Journal of Cheminformatics 2018 10:10

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  15. Content type: Research article

    Spectrophores are novel descriptors that are calculated from the three-dimensional atomic properties of molecules. In our current implementation, the atomic properties that were used to calculate spectrophores...

    Authors: Rafaela Gladysz, Fabio Mendes Dos Santos, Wilfried Langenaeker, Gert Thijs, Koen Augustyns and Hans De Winter

    Citation: Journal of Cheminformatics 2018 10:9

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  16. Content type: Methodology

    Docking and scoring large libraries of ligands against target proteins forms the basis of structure-based virtual screening. The problem is trivially parallelizable, and calculations are generally carried out ...

    Authors: Laeeq Ahmed, Valentin Georgiev, Marco Capuccini, Salman Toor, Wesley Schaal, Erwin Laure and Ola Spjuth

    Citation: Journal of Cheminformatics 2018 10:8

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  17. Content type: Research article

    Iterative screening has emerged as a promising approach to increase the efficiency of screening campaigns compared to traditional high throughput approaches. By learning from a subset of the compound library, ...

    Authors: Fredrik Svensson, Avid M. Afzal, Ulf Norinder and Andreas Bender

    Citation: Journal of Cheminformatics 2018 10:7

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  18. Content type: Research article

    Given that many antifungal medications are susceptible to evolved resistance, there is a need for novel drugs with unique mechanisms of action. Inhibiting the essential proton pump Pma1p, a P-type ATPase, is a...

    Authors: Sabine Ottilie, Gregory M. Goldgof, Andrea L. Cheung, Jennifer L. Walker, Edgar Vigil, Kenneth E. Allen, Yevgeniya Antonova-Koch, Carolyn W. Slayman, Yo Suzuki and Jacob D. Durrant

    Citation: Journal of Cheminformatics 2018 10:6

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  19. Content type: Review

    OriginLab’s newest version update to Origin and OriginPro includes ease-of-use features, like Origin Central updates and creation of an App Center, as well as larger changes like the addition of Unicode charac...

    Authors: James G. Moberly, Matthew T. Bernards and Kristopher V. Waynant

    Citation: Journal of Cheminformatics 2018 10:5

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  20. Content type: Software

    Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those progra...

    Authors: Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita and Tatsuya Takagi

    Citation: Journal of Cheminformatics 2018 10:4

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Page 1 of 36

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