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List of works by Vitaly Solovyov

"In silico" design of new uranyl extractants based on phosphoryl-containing podands: QSPR studies, generation and screening of virtual combinatorial library, and experimental tests.

scientific article

"In silico" design of potential anti-HIV actives using fragment descriptors.

scientific article published in August 2005

Anti-HIV activity of HEPT, TIBO, and cyclic urea derivatives: structure-property studies, focused combinatorial library generation, and hits selection using substructural molecular fragments method.

scientific article published in September 2003

Assessment of the macrocyclic effect for the complexation of crown-ethers with alkali cations using the Substructural Molecular Fragments method.

scientific article published on July 2002

Benchmarking of linear and nonlinear approaches for quantitative structure-property relationship studies of metal complexation with ionophores

scientific article published in March 2006

Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble Modeling

scientific article published on 10 April 2019

Computer-aided design of new metal binders

scientific article published in January 2008

Conformation of 18-Crown-5 and Its Influence on Complexation with Alkali and Ammonium Cations: Why 18-Crown-5 Binds More Than 1000 Times Weaker Than 18C6.

scientific article

Determination of successive complexation constants in an ionic liquid: complexation of UO(2)(2+) with NO(3)(-) in C(4)-mimTf(2)N studied by UV-Vis spectroscopy.

scientific article published in April 2010

Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points?

scientific article

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

scientific article published in September 2008

Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional Molecules

scientific article published in June 2014

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions.

scientific article published on 21 August 2012

Mining Chemical Reactions Using Neighborhood Behavior and Condensed Graphs of Reactions Approaches

scientific article published on 4 September 2012

Modeling of ion complexation and extraction using substructural molecular fragments

scientific article published on 01 May 2000

Predictive Models for Halogen-bond Basicity of Binding Sites of Polyfunctional Molecules

scientific article published on 25 November 2015

Predictive Models for the Free Energy of Hydrogen Bonded Complexes with Single and Cooperative Hydrogen Bonds

scientific article published on 16 August 2016

Predictive cartography of metal binders using generative topographic mapping

scientific article

QSPR ensemble modelling of the 1:1 and 1:2 complexation of Co²⁺, Ni²⁺, and Cu²⁺ with organic ligands: relationships between stability constants

scientific article published on 16 April 2014

Skin permeation rate as a function of chemical structure

scientific article published in June 2006

Stochastic versus stepwise strategies for quantitative structure-activity relationship generation--how much effort may the mining for successful QSAR models take?

scientific article published on 5 May 2007

Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

scientific article published in September 2005

Successful “In Silico” Design of New Efficient Uranyl Binders

scientific article published in June 2007

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