News list

March 01, 2017

Zulfat Miftahutdinov

Ramil Nugmanov

to be

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March 01, 2017

Igor Antipin

Ramil Nugmanov

Doctor of science, Corresponding Member of the Academy of Science of the Russian Federation.

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February 17, 2017

Hydrogen Bond Strength Prediction Model

Timur Gimadiev

The model predicts the Gibbs energy of Hydrogen-Bonded Complexes (1:1) of a given donor and a given acceptor. The data set of 3373 organic molecules collected from the literature[1-5], with the experimental ΔG values referred to CCl4 at 298K had been used to build the individual SVM models, the best forty of which were composed into a web-deployed Consensus Model. The SVM calculation involved 3-fold cross-validation procedure. The detailed description of the data set, calculational procedure...

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February 10, 2017

Лекция Юрия Абрамова

Ramil Nugmanov

17 февраля в химическом институте (к. н308) в 10.10 состоится лекция Ю. Абрамова, senior principal scientist, Pfizer: 'Ландшафт вычислительного моделирования в фармацевтической промышленности'.

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January 23, 2017

Department of Organic Chemistry

Ramil Nugmanov

Head of Department: Antipin I.S.

Secretary of Department: Kazymova M.A.

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January 15, 2017

Modeling of cycloaddition reactions

Timur Gimadiev

Modeling property

Logarithm of reaction rate constant

Description

The models were constructed using a dataset on reaction rates and their conditions extracted manually from doctoral and habilitation theses issued from the Academician A.I. Konovalov's group. In total, more than 1886 reactions performed in various solvents were extracted. As a modeling method was used Support Vector Regression(SVR). Full workflow will be published soon.

Usage:

-Draw your reaction in dialog w...

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January 07, 2017

Nikita Shalin

Ramil Nugmanov

to be

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January 07, 2017

Ilya Vasilyev

Ramil Nugmanov

to be

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January 07, 2017

Albina Gabdullina

Ramil Nugmanov

to be

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January 07, 2017

Aysylu Izhboldina

Ramil Nugmanov

to be

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