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AMMOS Software: Method and Application

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Computational Drug Discovery and Design

Part of the book series: Methods in Molecular Biology ((MIMB,volume 819))

Abstract

Recent advances in computational sciences enabled extensive use of in silico methods in projects at the interface between chemistry and biology. Among them virtual ligand screening, a modern set of approaches, facilitates hit identification and lead optimization in drug discovery programs. Most of these approaches require the preparation of the libraries containing small organic molecules to be screened or a refinement of the virtual screening results. Here we present an overview of the open source AMMOS software, which is a platform performing an automatic procedure that allows for a structural generation and optimization of drug-like molecules in compound collections, as well as a structural refinement of protein-ligand complexes to assist in silico screening exercises.

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Acknowledgement

We thank the financial supports from the INSERM and University Paris Diderot. TP, MM and IP acknowledge the support of the Bulgarian National Science Fund (grants No. DTK02/58 and No. DO02/52).

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Authors and Affiliations

  1. Institute of Biophysics and Biomedical Engineering, Bulgarian Academy of Sciences, Sofia, Bulgaria

    T. Pencheva & I. Pajeva

  2. Molécules Thérapeutiques in Silico, Université Paris Diderot, Paris, France

    D. Lagorce, B. O. Villoutreix & M. A. Miteva

Authors
  1. T. Pencheva
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  2. D. Lagorce
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  3. I. Pajeva
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  4. B. O. Villoutreix
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  5. M. A. Miteva
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Corresponding author

Correspondence to M. A. Miteva .

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Editors and Affiliations

  1. University of Utah, 30 South 2000 East Rm 307, Salt Lake City, 84112-5820, California, USA

    Riccardo Baron

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Pencheva, T., Lagorce, D., Pajeva, I., Villoutreix, B.O., Miteva, M.A. (2012). AMMOS Software: Method and Application. In: Baron, R. (eds) Computational Drug Discovery and Design. Methods in Molecular Biology, vol 819. Springer, New York, NY. https://doi.org/10.1007/978-1-61779-465-0_9

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  • DOI: https://doi.org/10.1007/978-1-61779-465-0_9

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  • Publisher Name: Springer, New York, NY

  • Print ISBN: 978-1-61779-464-3

  • Online ISBN: 978-1-61779-465-0

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