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  1. 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

    Content type: Software

    Published on:

  2. 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

    Content type: Research article

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  3. 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

    Content type: Software

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

  4. 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

    Content type: Research article

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  5. 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

    Content type: Research article

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  6. 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

    Content type: Software

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  7. 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

    Content type: Software

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  8. 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

    Content type: Software

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  9. 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

    Content type: Research article

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  10. 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

    Content type: Research article

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  11. 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

    Content type: Research article

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  12. 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

    Content type: Research article

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  13. 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

    Content type: Research article

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  14. 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

    Content type: Methodology

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  15. 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

    Content type: Research article

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  16. 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

    Content type: Research article

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  17. 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

    Content type: Database

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

  18. 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

    Content type: Research article

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  19. 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

    Content type: Research article

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  20. 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

    Content type: Methodology

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  21. 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

    Content type: Commentary

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  22. 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

    Content type: Preliminary communication

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  23. 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

    Content type: Research article

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

  24. 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

    Content type: Research article

    Published on:

  25. 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

    Content type: Database

    Published on:

  26. 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

    Content type: Research article

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  27. 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

    Content type: Database

    Published on:

  28. 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

    Content type: Database

    Published on:

  29. 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

    Content type: Research article

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  30. Currently, monomeric fluorescent proteins (FP) are ideal markers for protein tagging. The prediction of oligomeric states is helpful for enhancing live biomedical imaging. Computational prediction of FP oligom...

    Authors: Saw Simeon, Watshara Shoombuatong, Nuttapat Anuwongcharoen, Likit Preeyanon, Virapong Prachayasittikul, Jarl E. S. Wikberg and Chanin Nantasenamat

    Citation: Journal of Cheminformatics 2016 8:72

    Content type: Research article

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  31. Analysis of the 3D structures of protein–ligand binding sites can provide valuable insights for drug discovery. Binding site comparison (BSC) studies can be employed to elucidate the function of orphan protein...

    Authors: Joshua Meyers, Nathan Brown and Julian Blagg

    Citation: Journal of Cheminformatics 2016 8:70

    Content type: Research article

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  32. The ability to define the regions of chemical space where a predictive model can be safely used is a necessary condition to assure the reliability of new predictions. This implies that reliability must be dete...

    Authors: Natália Aniceto, Alex A. Freitas, Andreas Bender and Taravat Ghafourian

    Citation: Journal of Cheminformatics 2016 8:69

    Content type: Methodology

    Published on:

  33. The knowledge of drug metabolite structures is essential at the early stage of drug discovery to understand the potential liabilities and risks connected with biotransformation. The determination of the site o...

    Authors: Anastasia V. Rudik, Alexander V. Dmitriev, Alexey A. Lagunin, Dmitry A. Filimonov and Vladimir V. Poroikov

    Citation: Journal of Cheminformatics 2016 8:68

    Content type: Research Article

    Published on:

  34. Predictive modelling in drug discovery is challenging to automate as it often contains multiple analysis steps and might involve cross-validation and parameter tuning that create complex dependencies between ...

    Authors: Samuel Lampa, Jonathan Alvarsson and Ola Spjuth

    Citation: Journal of Cheminformatics 2016 8:67

    Content type: Methodology

    Published on:

  35. Three-dimensional (3D) printed crystal structures are useful for chemistry teaching and research. Current manual methods of converting crystal structures into 3D printable files are time-consuming and tedious....

    Authors: Vincent F. Scalfani, Antony J. Williams, Valery Tkachenko, Karen Karapetyan, Alexey Pshenichnov, Robert M. Hanson, Jahred M. Liddie and Jason E. Bara

    Citation: Journal of Cheminformatics 2016 8:66

    Content type: Methodology

    Published on:

  36. The spatial distribution of chemical elements in different types of samples is an important field in several research areas such as biology, paleontology or biomedicine, among others. Elemental distribution im...

    Authors: Hugo López-Fernández, Gustavo de S. Pessôa, Marco A. Z. Arruda, José L. Capelo-Martínez, Florentino Fdez-Riverola, Daniel Glez-Peña and Miguel Reboiro-Jato

    Citation: Journal of Cheminformatics 2016 8:65

    Content type: Software

    Published on:

  37. Mining high-throughput screening (HTS) assays is key for enhancing decisions in the area of drug repositioning and drug discovery. However, many challenges are encountered in the process of developing suitabl...

    Authors: Othman Soufan, Wail Ba-Alawi, Moataz Afeef, Magbubah Essack, Panos Kalnis and Vladimir B. Bajic

    Citation: Journal of Cheminformatics 2016 8:64

    Content type: Research article

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  38. Measuring the structural diversity of compound databases is relevant in drug discovery and many other areas of chemistry. Since molecular diversity depends on molecular representation, comprehensive chemoinfor...

    Authors: Mariana González-Medina, Fernando D. Prieto-Martínez, John R. Owen and José L. Medina-Franco

    Citation: Journal of Cheminformatics 2016 8:63

    Content type: Methodology

    Published on:

  39. 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

    Content type: Research article

    Published on:

  40. 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

    Content type: Software

    Published on:

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