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  1. 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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  2. 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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  3. 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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  4. 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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  5. Content type: Research article

    Idiosyncratic adverse drug reactions have been linked to a drug’s ability to bind with a human leukocyte antigen (HLA) protein. However, due to the thousands of HLA variants and limited structural data for dru...

    Authors: George Van Den Driessche and Denis Fourches

    Citation: Journal of Cheminformatics 2018 10:3

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  6. Content type: Research article

    Aromatase is a member of the cytochrome P450 superfamily responsible for a key step in the biosynthesis of estrogens. As estrogens are involved in the control of important reproduction-related processes, inclu...

    Authors: Sehan Lee and Mace G. Barron

    Citation: Journal of Cheminformatics 2018 10:2

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  7. Content type: Research article

    In-silico quantitative structure–activity relationship (QSAR) models based tools are widely used to screen huge databases of compounds in order to determine the biological properties of chemical molecules base...

    Authors: Samina Kausar and Andre O. Falcao

    Citation: Journal of Cheminformatics 2018 10:1

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  8. Content type: Research article

    Compounds designed to display polypharmacology may have utility in treating complex diseases, where activity at multiple targets is required to produce a clinical effect. In particular, suitable compounds may ...

    Authors: Leen Kalash, Cristina Val, Jhonny Azuaje, María I. Loza, Fredrik Svensson, Azedine Zoufir, Lewis Mervin, Graham Ladds, José Brea, Robert Glen, Eddy Sotelo and Andreas Bender

    Citation: Journal of Cheminformatics 2017 9:67

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  9. Content type: Methodology

    Targets with multiple (prerequisite or allosteric) binding sites have an increasing importance in drug design. Experimental determination of atomic resolution structures of ligands weakly bound to multiple bin...

    Authors: Mónika Bálint, Norbert Jeszenői, István Horváth, David van der Spoel and Csaba Hetényi

    Citation: Journal of Cheminformatics 2017 9:65

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  10. Content type: Research article

    Deciphering the structural determinants of protein–protein interactions (PPIs) is essential to gain a deep understanding of many important biological functions in the living cells. Computational approaches for...

    Authors: Ting Feng, Fu Chen, Yu Kang, Huiyong Sun, Hui Liu, Dan Li, Feng Zhu and Tingjun Hou

    Citation: Journal of Cheminformatics 2017 9:66

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  11. Content type: Methodology

    Network generation tools coupled with chemical reaction rules have been mainly developed for synthesis planning and more recently for metabolic engineering. Using the same core algorithm, these tools apply a s...

    Authors: Mathilde Koch, Thomas Duigou, Pablo Carbonell and Jean-Loup Faulon

    Citation: Journal of Cheminformatics 2017 9:64

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  12. Content type: Research article

    In this study, we design and carry out a survey, asking human experts to predict the aqueous solubility of druglike organic compounds. We investigate whether these experts, drawn largely from the pharmaceutica...

    Authors: Samuel Boobier, Anne Osbourn and John B. O. Mitchell

    Citation: Journal of Cheminformatics 2017 9:63

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  13. Content type: Software

    We describe a novel freely available web server Base of Bioisosterically Exchangeable Replacements (BoBER), which implements an interface to a database of bioisosteric and scaffold hopping replacements. Bioiso...

    Authors: Samo Lešnik, Blaž Škrlj, Nika Eržen, Urban Bren, Stanislav Gobec, Janez Konc and Dušanka Janežič

    Citation: Journal of Cheminformatics 2017 9:62

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  14. Content type: Research Article

    In ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein target. When there are several known active molecules,...

    Authors: Francois Berenger, Oanh Vu and Jens Meiler

    Citation: Journal of Cheminformatics 2017 9:60

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  15. Content type: Database

    Despite an abundance of online databases providing access to chemical data, there is increasing demand for high-quality, structure-curated, open data to meet the various needs of the environmental sciences and co...

    Authors: Antony J. Williams, Christopher M. Grulke, Jeff Edwards, Andrew D. McEachran, Kamel Mansouri, Nancy C. Baker, Grace Patlewicz, Imran Shah, John F. Wambaugh, Richard S. Judson and Ann M. Richard

    Citation: Journal of Cheminformatics 2017 9:61

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  16. Content type: Software

    Computational methods to predict binding affinities of small ligands toward relevant biological (off-)targets are helpful in prioritizing the screening and synthesis of new drug candidates, thereby speeding up...

    Authors: Luigi Capoferri, Marc van Dijk, Ariën S. Rustenburg, Tsjerk A. Wassenaar, Derk P. Kooi, Eko A. Rifai, Nico P. E. Vermeulen and Daan P. Geerke

    Citation: Journal of Cheminformatics 2017 9:58

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  17. Content type: Research article

    The identification of chemical structures in natural product mixtures is an important task in drug discovery but is still a challenging problem, as structural elucidation is a time-consuming process and is li...

    Authors: Bo-Han Su, Meng-Yu Shen, Yeu-Chern Harn, San-Yuan Wang, Alioune Schurz, Chieh Lin, Olivia A. Lin and Yufeng J. Tseng

    Citation: Journal of Cheminformatics 2017 9:57

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  18. Content type: Research article

    In order to make results of computational scientific research findable, accessible, interoperable and re-usable, it is necessary to decorate them with standardised metadata. However, there are a number of tech...

    Authors: Andrius Merkys, Nicolas Mounet, Andrea Cepellotti, Nicola Marzari, Saulius Gražulis and Giovanni Pizzi

    Citation: Journal of Cheminformatics 2017 9:56

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  19. Content type: Software

    The development of an electronic lab notebook (ELN) for researchers working in the field of chemical sciences is presented. The web based application is available as an Open Source software that offers modern ...

    Authors: Pierre Tremouilhac, An Nguyen, Yu-Chieh Huang, Serhii Kotov, Dominic Sebastian Lütjohann, Florian Hübsch, Nicole Jung and Stefan Bräse

    Citation: Journal of Cheminformatics 2017 9:54

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  20. Content type: Erratum

    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 9:53

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    The original article was published in Journal of Cheminformatics 2017 9:33

  21. Content type: Software

    Third-party packages have transformed the Python programming language into a powerful computational-biology tool. Package installation is easy for experienced users, but novices sometimes struggle with depende...

    Authors: Patrick Ropp, Aaron Friedman and Jacob D. Durrant

    Citation: Journal of Cheminformatics 2017 9:52

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  22. Content type: Review

    Recent developments in metabolic engineering have led to the successful biosynthesis of valuable products, such as the precursor of the antimalarial compound, artemisinin, and opioid precursor, thebaine. Synth...

    Authors: Sarah M. Kim, Matthew I. Peña, Mark Moll, George N. Bennett and Lydia E. Kavraki

    Citation: Journal of Cheminformatics 2017 9:51

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  23. Content type: Research Article

    GPU acceleration is useful in solving complex chemical information problems. Identifying unknown structures from the mass spectra of natural product mixtures has been a desirable yet unresolved issue in metabo...

    Authors: Alioune Schurz, Bo-Han Su, Yi-Shu Tu, Tony Tsung-Yu Lu, Olivia A. Lin and Yufeng J. Tseng

    Citation: Journal of Cheminformatics 2017 9:50

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Page 2 of 36

2017 Journal Metrics

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    15.7 days from acceptance to publication

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