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Browsing by Author "Gimadiev T."

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CGRdb2.0: A Python Database Management System for Molecules, Reactions, and Chemical Data

Gimadiev T.; Nugmanov R.; Khakimova A.; Fatykhova A.; Madzhidov T.; Sidorov P.; Varnek A. (2021)

This work introduces CGRdb2.0─an open-source database management system for molecules, reactions, and chemical data. CGRdb2.0 is a Python package connecting to a PostgreSQL database that enables native searches for molecules ...
CGRtools: Python Library for Molecule, Reaction, and Condensed Graph of Reaction Processing

Nugmanov R.; Mukhametgaleev R.; Akhmetshin T.; Gimadiev T.; Afonina V.; Madzhidov T.; Varnek A. (2019)

© 2019 American Chemical Society. CGRtools is an open-source Python library aimed to handle molecular and reaction information. It is the sole library developed so far which can process condensed graph of reaction (CGR) ...
Combined graph/relational database management system for calculated chemical reaction pathway data

Sidorov P.; Varnek A.; Gimadiev T.; Nugmanov R.; Batyrshin D.; Madzhidov T.; Maeda S. (2021)

Presently, quantum chemical calculations are widely used to generate extensive data sets for machine learning applications; however, generally, these sets only include information on equilibrium structures and some close ...
Complexes of N-thiophosphorylthiourea (EtO)2P(O)CH2C6H4-4-[NHC(S)NHP(S)(OiPr)2] with Zn(II), Cd(II), Co(II) and Cu(PPh3)(I)

Safin D.; Babashkina M.; Gimadiev T.; Bolte M.; Pinus M.; Krivolapov D.; Litvinov I. (2008)

Reaction of O,O'-diisopropylthiophosphoric acid isothiocyanate (iPrO)2P(S)NCS with diethyl 4-aminobenzylphosphonate (EtO)2P(O)CH2C6H4-4-NH2 leads to the new N-thiophosphorylated thiourea (EtO)2P(O)CH2C6H4-4-[NHC(S)NHP(S)(OiPr)2] ...
Complexes of N-thiophosphorylthiourea tBuNHC(S)NHP(S)(OiPr)2 with zinc(II), cadmium(II), nickel(II), and cobalt(II) cations

Safin D.; Sokolov F.; Gimadiev T.; Brusko V.; Babashkina M.; Chubukaeva D.; Krivolapov D.; Litvinov I. (2008)

Reaction of the potassium salt of N-thiophosphorylthiourea tBuNHC(S)NHP(S)(OiPr)2 (HL) with ZnII, CdII, NiII and CoII in aqueous EtOH leads to complexes of common formula M(L-S,S′)2 (ML2). Complexes were investigated by ...
Complexes of podand-containing bis(dithiophosphonate) ligands with cobalt(II), nickel(II) and cadmium(II): Recognition of CH2Cl 2

Gataulina A.; Safin D.; Gimadiev T.; Pinus M. (2008)

Reaction of the potassium salts of podand-containing bis(dithiophosphonate) s [PhO(4-C6H4)P(S)(SH)OCH2CH2] 2O (H 2 L) with Co(II), Ni(II) and Cd(II) in aqueous EtOH leads to complexes of formulae M2(L-S,S')2. The structural ...
Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules

Zankov D.; Madzhidov T.; Rakhimbekova A.; Gimadiev T.; Nugmanov R.; Kazymova M.; Baskin I.; Varnek A. (2019)

© 2019 American Chemical Society. Here, we describe a concept of conjugated models for several properties (activities) linked by a strict mathematical relationship. This relationship can be directly integrated analytically ...
Discovery of novel chemical reactions by deep generative recurrent neural network

Bort W.; Baskin I.I.; Gimadiev T.; Mukanov A.; Nugmanov R.; Sidorov P.; Marcou G.; Horvath D.; Klimchuk O.; Madzhidov T.; Varnek A. (2021)

The “creativity” of Artificial Intelligence (AI) in terms of generating de novo molecular structures opened a novel paradigm in compound design, weaknesses (stability & feasibility issues of such structures) notwithstanding. ...
Generative Topographic Mapping Approach to Modeling and Chemical Space Visualization of Human Intestinal Transporters

Gimadiev T.; Madzhidov T.; Marcou G.; Varnek A. (2016)

© 2016, Springer Science+Business Media New York.The generative topographic mapping (GTM) approach has been used both to build predictive models linking chemical structure of molecules and their ability to bind some membrane ...
Monodentate S-vs. bidentate 1,5-O,S-coordination of N-phosphoryl-N′-(R)-thioureas with Pd(II)

Safin D.; Sokolov F.; Szyrwiel Ł.; Baranov S.; Babashkina M.; Gimadiev T.; Kozlowski H. (2008)

Reaction of N-phosphorylated thioureas of common formula RNHC(S)NHP(O)(OiPr)2 (R = tBu, HLI; R = Ph, HLII; R = 4′-benzo-15-crown-5, HLIII) with Pd(PhCN)2Cl2 in acetonitrile leads to complexes of the structure Pd(HLI-S)2Cl2 ...
Nickel(II) complexes with N-(thio)phosphorylthioureas AdNHC(S)NHP(X)(OiPr)2: Versatile coordination of phosphoryl (X = O) and thiophosphoryl (X = S) derivatives

Safin D.; Sokolov F.; Szyrwiel Ł.; Babashkina M.; Gimadiev T.; Hahn F.; Kozlowski H.; Krivolapov D.; Litvinov I. (2008)

The reaction of the potassium salts of N-(thio)phosphorylated thioureas of the common formula AdN(H)C(S)N(H)P(X)(OiPr)2 (X = O, HLI; X = S, HLII) with the Ni(II) cation in aqueous EtOH leads to [Ni(LI,II)2] chelate complexes. ...
QSPR MODELING OF TAUTOMERIC EQUILIBRIA USING LOCAL DESCRIPTORS

Glavatskikh M.; Madzhidov T.; Nugmanov R.; Gimadiev T.; Horvath D.; Marcou G.; Varnek A. (2017)
Structure–reactivity modeling using mixture-based representation of chemical reactions

Polishchuk P.; Madzhidov T.; Gimadiev T.; Bodrov A.; Nugmanov R.; Varnek A. (2017)

© 2017, Springer International Publishing AG. We describe a novel approach of reaction representation as a combination of two mixtures: a mixture of reactants and a mixture of products. In turn, each mixture can be encoded ...
Structure–reactivity relationship in Diels–Alder reactions obtained using the condensed reaction graph approach

Madzhidov T.; Gimadiev T.; Malakhova D.; Nugmanov R.; Baskin I.; Antipin I.; Varnek A. (2017)

© 2017, Pleiades Publishing, Ltd. By the structural representation of a chemical reaction in the form of a condensed graph a model allowing the prediction of rate constants (logk) of Diels–Alder reactions performed in ...
Studies on zinc(II) complexes with N-thioacylamidophosphates: X-ray crystal structure of the [Zn(RC(S)NP(O)(OiPr)2)2] (R = NH2, tBuNH, c-C6H11NH)

Safin D.; Sokolov F.; Nöth H.; Babashkina M.; Gimadiev T.; Galezowska J.; Kozlowski H. (2008)

The photoluminescent properties of 17 zinc(II) chelates [Zn(RC(S)NP(O)(OiPr)2-O,S)2] (R = Ph (1a), PhNH (1b), p-BrPh (1c), p-MeOC6H4NH (1d), p-BrC6H4NH (1e), NH2 (1f), iPrNH (1g), tBuNH (1h), Et2N (1i), c-C5H10N (1j), ...
Sydnone-alkyne cycloaddition: Which factors are responsible for reaction rate ?

Gimadiev T.; Klimchuk O.; Nugmanov R.; Madzhidov T.; Varnek A. (2019)

© 2019 Elsevier B.V. In this work we report extensive DFT study of sydnone-alkyne cyclization which included investigation of the reaction mechanism, analysis of different factors affecting sydnone and alkyne reactivity ...
Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria

Glavatskikh M.; Madzhidov T.; Baskin I.; Horvath D.; Nugmanov R.; Gimadiev T.; Marcou G.; Varnek A. (2018)

© 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim Generative Topographic Mapping (GTM) approach was successfully used to visualize, analyze and model the equilibrium constants (KT) of tautomeric transformations as a ...

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Browsing by Author "Gimadiev T."

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