Skip to Main content Skip to Navigation
Theses

Analysis of the chemical space of antimalarial compounds by generative topographie mapping

Abstract : This thesis is dedicated to the concept of the analysis of chemical space, and the application of thatconcept to antimalarial compounds. The analysis of the chemical space of antimalarial compoundshere is done with the aid of the Generative Topographic Mapping (GTM) method. A concept ofUniversal GTM maps is developed and discussed in detail in this thesis: these are maps that areable to accommodate different datasets and associated properties. Three types of maps are builtand analyzed: local, global, and universal. All these maps perform well in predicting compoundsactive against the parasite, as well as in the analysis of chemical space: they help us to study theoverlap of data coming from different sources, detect terra incognita of the antimalarial space,delineate zones corresponding to various mechanisms of action, as well as highlight theinconsistencies in data annotations.
Document type :
Theses
Complete list of metadatas

https://tel.archives-ouvertes.fr/tel-01758196
Contributor : Abes Star :  Contact
Submitted on : Wednesday, April 4, 2018 - 11:55:27 AM
Last modification on : Thursday, April 26, 2018 - 4:53:08 AM

File

Sidorov_Pavel_2017_ED222.pdf
Version validated by the jury (STAR)

Identifiers

  • HAL Id : tel-01758196, version 1

Collections

Citation

Pavel Sidorov. Analysis of the chemical space of antimalarial compounds by generative topographie mapping. Cheminformatics. Université de Strasbourg, 2017. English. ⟨NNT : 2017STRAF050⟩. ⟨tel-01758196⟩

Share

Metrics

Record views

141

Files downloads

98