Kazan state Federal University E-Archive :: Browsing by Author "Baskin I."

A renaissance of neural networks in drug discovery

Baskin I.; Winkler D.; Tetko I. (2016)

© 2016 Informa UK Limited, trading as Taylor & Francis Group.Introduction: Neural networks are becoming a very popular method for solving machine learning and artificial intelligence problems. The variety of neural network ...

Artificial intelligence in synthetic chemistry: Achievements and prospects

Baskin I.; Madzhidov T.; Antipin I.; Varnek A. (2017)

The review is devoted to the achievements in analysis of information on chemical reactions using machine learning methods. Four large areas that actively use these methods are outlined: computer-assisted planning of ...

Chemical data visualization and analysis with incremental generative topographic mapping: Big data challenge

Gaspar H.; Baskin I.; Marcou G.; Horvath D.; Varnek A. (2015)

© 2014 American Chemical Society. This paper is devoted to the analysis and visualization in 2-dimensional space of large data sets of millions of compounds using the incremental version of generative topographic mapping ...

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 ...

Development of "structure-property" models in nucleophilic substitution reactions involving azides

Nugmanov R.; Madzhidov T.; Khaliullina G.; Baskin I.; Antipin I.; Varnek A. (2014)

© 2014 Pleiades Publishing, Ltd. This paper reports a predictive model for the rate constant of the bimolecular nucleophilic substitution involving the azide moiety. It predicts reaction rate constants in different solvents, ...

DEVELOPMENT OF ALGORITHM FOR CREATING ATOM-ATOMIC MAPPING USING "NAIVE" BAYES MACHINE LEARNING METHOD

Khayrullina A.; Madzhidov T.; Nugmanov R.; Baskin I.; Varnek A. (2017)

Energy-based Neural Networks as a Tool for Harmony-based Virtual Screening

Zhokhova N.; Baskin I. (2017)

© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. In Energy-Based Neural Networks (EBNNs), relationships between variables are captured by means of a scalar function conventionally called “energy”. In this article, we ...

Generative topographic mapping approach to chemical space analysis

Gaspar H.; Sidorov P.; Horvath D.; Baskin I.; Marcou G.; Varnek A. (2016)

© 2016 American Chemical Society.This chapter describes Generative Topographic Mapping (GTM) -A dimensionality reduction method which can be used both to data visualization, clustering and modeling. GTM is a probabilistic ...

GENERATIVE TOPOGRAPHIC MAPPING OF CONFORMATIONAL SPACE

Horvath D.; Baskin I.; Marcou G.; Varnek A. (2017)

GTM-Based QSAR Models and Their Applicability Domains

Gaspar H.; Baskin I.; Marcou G.; Horvath D.; Varnek A. (2015)

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. In this paper we demonstrate that Generative Topographic Mapping (GTM), a machine learning method traditionally used for data visualisation, can be efficiently applied to ...

GTM-Based QSAR Models and Their Applicability Domains

Gaspar H.; Baskin I.; Marcou G.; Horvath D.; Varnek A. (2015)

© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim. In this paper we demonstrate that Generative Topographic Mapping (GTM), a machine learning method traditionally used for data visualisation, can be efficiently applied to ...

Multiple Conformer Descriptors for QSAR Modeling

Nikonenko A.; Zankov D.; Baskin I.; Madzhidov T.; Polishchuk P. (2021)

The most widely used QSAR approaches are mainly based on 2D molecular representation which ignores stereoconfiguration and conformational flexibility of compounds. 3D QSAR uses a single conformer of each compound which is ...

Predictive cartography of metal binders using generative topographic mapping

Baskin I.; Solov’ev V.; Bagatur’yants A.; Varnek A. (2017)

© 2017, Springer International Publishing AG. Generative topographic mapping (GTM) approach is used to visualize the chemical space of organic molecules (L) with respect to binding a wide range of 41 different metal cations ...

Stargate GTM: Bridging Descriptor and Activity Spaces

Gaspar H.; Baskin I.; Marcou G.; Horvath D.; Varnek A. (2015)

© 2015 American Chemical Society. Predicting the activity profile of a molecule or discovering structures possessing a specific activity profile are two important goals in chemoinformatics, which could be achieved by ...

Structure-reactivity relationships in terms of the condensed graphs of reactions

Madzhidov T.; Polishchuk P.; Nugmanov R.; Bodrov A.; Lin A.; Baskin I.; Varnek A.; Antipin I. (2014)

An approach for the prediction of rate constants of chemical reactions, based on the representation of a chemical reaction as a condensed graph, has been tested on more than 1000 bimolecular nucleophilic substitution ...

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 ...

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 ...

Visualization of a multidimensional descriptor space

Gaspar H.; Baskin I.; Varnek A. (2016)

© 2016 American Chemical Society.In this chapter, we review some concepts and techniques used to visualize chemical compounds represented as objects in a multidimensional descriptor space. Several modern dimensionality ...

Browsing by Author "Baskin I."

Browsing by Author "Baskin I."

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