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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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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