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Просмотр по автору "Gaspar H."

Просмотр по автору "Gaspar H."

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  • 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 ...
  • 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 ...
  • 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 ...
  • Mappability of drug-like space: Towards a polypharmacologically competent map of drug-relevant compounds 
    Sidorov P.; Gaspar H.; Marcou G.; Varnek A.; Horvath D. (2015)
    © 2015 Springer International Publishing Switzerland. Intuitive, visual rendering - mapping - of high-dimensional chemical spaces (CS), is an important topic in chemoinformatics. Such maps were so far dedicated to specific ...
  • 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 ...
  • 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 ...

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