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Pavel edited this page Jul 19, 2016
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Simplex representation of molecular structure (SiRMS) - a chemoinformatic tool for calculation of simplex descriptors.
Simplex - tetraatomic fragment of fixed composition, structure, chirality and symmetry.
Simplex descriptor - the number of identical simplexes in the structure.
Starting from the version 1.0.0 the support of fragments with any number of atoms was added.
This is an open-source implementation of software which calculates simplex (fragment) descriptors for:
- single compounds
- quasi-mixtures of single compounds
- compound mixtures of any complexity
- chemical reactions
- This version of software calculates only 2D descriptors.
- Standardization of compounds structures before descriptors calculation is absolutely necessary to obtain reliable results (e.g. Chemaxon Standardizer).
- Kuz’min, V. E.; Artemenko, A. G.; Polischuk, P. G.; Muratov, E. N.; Khromov, A. I.; Liahovskiy, A. V.; Andronati, S. A.; Makan, S. Y. Hierarchic System of QSAR Models (1D-4D) on the Base of Simplex Representation of Molecular Structure - Journal of Molecular Modelling, 2005, 11, 457-467. (basic description)
- Kuz’min, V. E.; Artemenko, A. G.; Muratov, E. N. Hierarchical QSAR technology based on the Simplex representation of molecular structure - Journal of Computer-Aided Molecular Design, 2008, Volume 22, Issue 6-7, 403-421. (basic description)
- Kuz’min, V. E.; Artemenko, A. G.; Muratov, E. N.; Polischuk, P. G.; Ognichenko, L. N.; Liahovsky, A. V.; Hromov, A. I.; Varlamova, E. V. Virtual Screening and Molecular Design Based on Hierarchical QSAR Technology - Recent Advances in QSAR Studies, Challenges and Advances in Computational Chemistry and Physics, Volume 8, 2010, 127-176. (old scheme of mixture representation)
- Mokshyna, E.; Nedostup, V. I.; Polischuk, P. G.; Kuzmin, V. E. ‘Quasi-Mixture’ Descriptors for QSPR Analysis of Molecular Macroscopic Properties. The Critical Properties of Organic Compounds. Molecular Informatics, 2014, Volume 33, 647-654. (quasi-mixture representation)