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In Silico Structure Generation: Recent Developments, Applications, and Challenges

Edited by José L. Medina-Franco, Emma Schymanski, Christoph Steinbeck

Chemical structures are at the core of the research in chemistry. In several applications, the chemical structures available in the physically exemplified chemical space are used. This includes virtual and “on-demand” libraries populated by chemical structures already constructed but not synthesized yet. However, it is well-known that the chemical space is huge and there is an increasing need to automatically generate novel chemical structures. Such need is evident in areas such as drug discovery, metabolomics, and planned organic synthesis.

The main objective of this special collection in the Journal of Cheminformatics is to show recent advances, applications, challenges in the enumeration of chemical structures: from the design to the analysis and use of either small, focused data sets, to large compound libraries. Analysis and handling of the newly constructed chemical structures include the storage, mining, integration of the constructed structures with other existing data sets, and curation.


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    Authors: Mehmet Aziz Yirik, Maria Sorokina and Christoph Steinbeck

    Citation: Journal of Cheminformatics 2021 13:48

    Content type: Software

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    Authors: Morgan Thomas, Robert T. Smith, Noel M. O’Boyle, Chris de Graaf and Andreas Bender

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    Authors: Surendra Kumar and Mi-hyun Kim

    Citation: Journal of Cheminformatics 2021 13:28

    Content type: Research article

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  4. Enhanced/prolonged cAMP signalling has been suggested as a suppressor of cancer proliferation. Interestingly, two key modulators that elevate cAMP, the A2A receptor (A2AR) and phosphodiesterase 10A (PDE10A), are ...

    Authors: Leen Kalash, Ian Winfield, Dewi Safitri, Marcel Bermudez, Sabrina Carvalho, Robert Glen, Graham Ladds and Andreas Bender

    Citation: Journal of Cheminformatics 2021 13:17

    Content type: Research article

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  5. The process of drug discovery involves a search over the space of all possible chemical compounds. Generative Adversarial Networks (GANs) provide a valuable tool towards exploring chemical space and optimizing...

    Authors: Andrew E. Blanchard, Christopher Stanley and Debsindhu Bhowmik

    Citation: Journal of Cheminformatics 2021 13:14

    Content type: Research article

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  6. Virtual compound libraries are increasingly being used in computer-assisted drug discovery applications and have led to numerous successful cases. This paper aims to examine the fundamental concepts of library...

    Authors: Fernanda I. Saldívar-González, C. Sebastian Huerta-García and José L. Medina-Franco

    Citation: Journal of Cheminformatics 2020 12:64

    Content type: Educational

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