Skip to content

Advertisement

Articles

Sort by
Page 4 of 36
  1. Content type: Research article

    Computational prediction of the interaction between drugs and targets is a standing challenge in the field of drug discovery. A number of rather accurate predictions were reported for various binary drug–targe...

    Authors: Tong He, Marten Heidemeyer, Fuqiang Ban, Artem Cherkasov and Martin Ester

    Citation: Journal of Cheminformatics 2017 9:24

    Published on:

  2. Content type: Research article

    The algorithmic, large-scale use and analysis of reaction databases such as Reaxys is currently hindered by the absence of widely adopted standards for publishing reaction data in machine readable formats. Cru...

    Authors: Philipp-Maximilian Jacob, Tian Lan, Jonathan M. Goodman and Alexei A. Lapkin

    Citation: Journal of Cheminformatics 2017 9:23

    Published on:

  3. Content type: Research article

    The fourth round of the Critical Assessment of Small Molecule Identification (CASMI) Contest (www.​casmi-contest.​org) was held in 2016, with two new cat...

    Authors: Emma L. Schymanski, Christoph Ruttkies, Martin Krauss, Céline Brouard, Tobias Kind, Kai Dührkop, Felicity Allen, Arpana Vaniya, Dries Verdegem, Sebastian Böcker, Juho Rousu, Huibin Shen, Hiroshi Tsugawa, Tanvir Sajed, Oliver Fiehn, Bart Ghesquière…

    Citation: Journal of Cheminformatics 2017 9:22

    Published on:

  4. Content type: Methodology

    The accuracy of any 3D-QSAR, Pharmacophore and 3D-similarity based chemometric target fishing models are highly dependent on a reasonable sample of active conformations. Since a number of diverse conformationa...

    Authors: Hyoungrae Kim, Cheongyun Jang, Dharmendra K. Yadav and Mi-hyun Kim

    Citation: Journal of Cheminformatics 2017 9:21

    Published on:

  5. Content type: Research article

    Liquid chromatography coupled with electrospray ionization tandem mass spectrometry (LC–ESI–MS/MS) is used for comprehensive metabolome and lipidome analyses. Compound identification relies on similarity match...

    Authors: Hiroshi Tsugawa, Kazutaka Ikeda, Wataru Tanaka, Yuya Senoo, Makoto Arita and Masanori Arita

    Citation: Journal of Cheminformatics 2017 9:19

    Published on:

  6. Content type: Research article

    In previous work, we have assessed the structural similarities between marketed drugs (‘drugs’) and endogenous natural human metabolites (‘metabolites’ or ‘endogenites’), using ‘fingerprint’ methods in common...

    Authors: Steve O’Hagan and Douglas B. Kell

    Citation: Journal of Cheminformatics 2017 9:18

    Published on:

  7. Content type: Research article

    Drug–drug interactions (DDIs) may lead to adverse effects and potentially result in drug withdrawal from the market. Predicting DDIs during drug development would help reduce development costs and time by rigo...

    Authors: Takako Takeda, Ming Hao, Tiejun Cheng, Stephen H. Bryant and Yanli Wang

    Citation: Journal of Cheminformatics 2017 9:16

    Published on:

  8. Content type: Database

    Chemogenomics data generally refers to the activity data of chemical compounds on an array of protein targets and represents an important source of information for building in silico target prediction models. The...

    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 9:17

    Published on:

    The Erratum to this article has been published in Journal of Cheminformatics 2017 9:41

  9. Content type: Research article

    Isotopic labeling is an analytic technique that is used to track the movement of isotopes through reaction networks. In general, the applicability of isotopic labeling techniques is limited to the investigatio...

    Authors: Mark I. Borkum, Patrick N. Reardon, Ronald C. Taylor and Nancy G. Isern

    Citation: Journal of Cheminformatics 2017 9:14

    Published on:

  10. Content type: Methodology

    Several web-based tools have been reported recently which predict the possible targets of a small molecule by similarity to compounds of known bioactivity using molecular fingerprints (fps), however predictio...

    Authors: Mahendra Awale and Jean-Louis Reymond

    Citation: Journal of Cheminformatics 2017 9:11

    Published on:

  11. Content type: Commentary

    The symbols for the new IUPAC elements named in November 2016 can introduce subtle ambiguities within cheminformatics software. The ambiguities are described and demonstrated by highlighting inconsistencies be...

    Authors: John W. Mayfield and Roger A. Sayle

    Citation: Journal of Cheminformatics 2017 9:10

    Published on:

  12. Content type: Preliminary communication

    Molecular fingerprints are widely used in several areas of chemoinformatics including diversity analysis and similarity searching. The fingerprint-based analysis of chemical libraries, in particular of large c...

    Authors: Eli Fernández-de Gortari, César R. García-Jacas, Karina Martinez-Mayorga and José L. Medina-Franco

    Citation: Journal of Cheminformatics 2017 9:9

    Published on:

  13. Content type: Research article

    A new metric for the evaluation of model performance in the field of virtual screening and quantitative structure–activity relationship applications is described. This metric has been termed the power metric a...

    Authors: Julio Cesar Dias Lopes, Fábio Mendes dos Santos, Andrelly Martins-José, Koen Augustyns and Hans De Winter

    Citation: Journal of Cheminformatics 2017 9:7

    Published on:

    The Commentary to this article has been published in Journal of Cheminformatics 2018 10:13

  14. Content type: Research article

    High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and p...

    Authors: Sandip De, Felix Musil, Teresa Ingram, Carsten Baldauf and Michele Ceriotti

    Citation: Journal of Cheminformatics 2017 9:6

    Published on:

  15. Content type: Database

    Skin sensitization is an important toxicological endpoint for chemical hazard determination and safety assessment. Prediction of chemical skin sensitizer had traditionally relied on data from rodent models. Th...

    Authors: Chia-Chi Wang, Ying-Chi Lin, Shan-Shan Wang, Chieh Shih, Yi-Hui Lin and Chun-Wei Tung

    Citation: Journal of Cheminformatics 2017 9:5

    Published on:

  16. Content type: Research article

    The design and use of a metadata-driven data repository for research data management is described. Metadata is collected automatically during the submission process whenever possible and is registered with Dat...

    Authors: Matthew J. Harvey, Andrew McLean and Henry S. Rzepa

    Citation: Journal of Cheminformatics 2017 9:4

    Published on:

  17. Content type: Database

    Sigma (σ) receptors are accepted as a particular receptor class consisting of two subtypes: sigma-1 (σ1) and sigma-2 (σ2). The two receptor subtypes have specific drug actions, pharmacological profiles and molec...

    Authors: Giovanni Nastasi, Carla Miceli, Valeria Pittalà, Maria N. Modica, Orazio Prezzavento, Giuseppe Romeo, Antonio Rescifina, Agostino Marrazzo and Emanuele Amata

    Citation: Journal of Cheminformatics 2017 9:3

    Published on:

  18. Content type: Research article

    Molecular descriptors have been widely used to predict biological activities and physicochemical properties or to analyze chemical libraries on the basis of similarity. Although fingerprints and properties are...

    Authors: Masataka Kuroda

    Citation: Journal of Cheminformatics 2017 9:1

    Published on:

  19. Content type: Database

    Natural products have increasingly attracted much attention as a valuable resource for the development of anticancer medicines due to the structural novelty and good bioavailability. This necessitates a compr...

    Authors: Hwanho Choi, Sun Young Cho, Ho Jeong Pak, Youngsoo Kim, Jung-yun Choi, Yoon Jae Lee, Byung Hee Gong, Yeon Seok Kang, Taehoon Han, Geunbae Choi, Yeeun Cho, Soomin Lee, Dekwoo Ryoo and Hwangseo Park

    Citation: Journal of Cheminformatics 2017 9:2

    Published on:

Page 4 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

    Usage 
    362,935 downloads
    977 Altmetric mentions

Advertisement