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Volume 2 Supplement 1

5th German Conference on Cheminformatics: 23. CIC-Workshop

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Ionotropic GABA receptors: modelling and design of selective ligands

Journal of Cheminformatics volume 2, Article number: P49 (2010) Cite this article

Ionotropic GABAA and GABAC receptors play an important role in the operation of CNS and serve as targets for many neuroactive drugs. Using the homology modelling and molecular dynamics, the 3D models of the receptors were built and some aspects of ligand-target interactions were elucidated [1, 2].

To better understand the structural factors controlling the activity and selectivity of the ligands, a series of QSAR models [3] were derived based on the Molecular Field Topology Analysis (MFTA) [4], CoMFA and Topomer CoMFA approaches. They were compared with each other as well as with the molecular modelling results.

Finally, a number of potential selective ligand structures were identified by means of the virtual screening [5] from the available chemicals databases and the generated structure libraries.

References

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Moscow, 119991, Russia

    Vladimir A Palyulin, EV Radchenko, DE Osolodkin, VI Chupakhin & NS Zefirov

Authors
  1. Vladimir A Palyulin
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  2. EV Radchenko
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  3. DE Osolodkin
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  4. VI Chupakhin
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  5. NS Zefirov
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Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License ( https://creativecommons.org/licenses/by-nc/2.0 ), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.

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Palyulin, V.A., Radchenko, E., Osolodkin, D. et al. Ionotropic GABA receptors: modelling and design of selective ligands. J Cheminform 2 (Suppl 1), P49 (2010). https://doi.org/10.1186/1758-2946-2-S1-P49

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  • DOI: https://doi.org/10.1186/1758-2946-2-S1-P49

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Journal of Cheminformatics

ISSN: 1758-2946

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