June 15, 2017
The Organizing Committee is pleased to invite you to participate in the 16th International Seminar on Inclusion Compounds (ISIC-16) and 3rd Youth School on Supramolecular and Coordination Chemistry, which will be held in Kazan (Russia), June 26-30, 2017.
The main objective of ISIC-16 is to present the frontiers of supramolecular chemistry based on inclusion phenomena. In addition, it will be a seminar to bring together both young and experienced scientists from acro...Read More
March 01, 2017
February 17, 2017
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...Read More
February 10, 2017
January 23, 2017
January 15, 2017
Logarithm of reaction rate constant
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.
-Draw your reaction in dialog w...Read More