Simplex representation of molecular structure as universal QSAR/QSPR tool

Author:

Kuz’min Victor,Artemenko Anatoly,Ognichenko LuidmylaORCID,Hromov Alexander,Kosinskaya Anna,Stelmakh Sergij,Sessions Zoe L.,Muratov Eugene N.

Publisher

Springer Science and Business Media LLC

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics

Reference143 articles.

1. Holtje H-D, Sippl W, Rognan D, Folkers G (2009) Molecular modeling 3-rd ed. Wiley-VCH Weinheim

2. Todeschini R, Consonni V (2009) Handbook of Molecular Descriptors, 2-nd ed. Wiley-VCH Weinheim

3. Baskin II, Madzhidov TI, Varnek A (2015) Introduction to Chemoinformatics. Part 3. “Structure - properties” modeling. Kazan university Kazan (In Russian)

4. Polischuk P, Mokshina E, Kosinskaja A, Muats A, Kulinsky M, Tinkov O, Ognichenko L, Khristova T, Artemenko A, Kuz’min V (2017) Structural, physico-chemical and stereochemical interpretation of QSAR models based on simplex representation of molecular structure. In “Advances in QSAR modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences” Ed. Kunal Roy Springer: 107-148

5. Kuz’min VE (1994) The structure of chiral molecules. Analysis of the concept of configuration and mechanisms of stereoisomerization. Russian Journal of Physical Chemistry 63:936–941

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