SrasV1, Hal, Checkpoint, bibRecord, 000049

New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

Identifieur interne : 000049 ( Hal/Checkpoint ); précédent : 000048; suivant : 000050

New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

Auteurs : Shilva Kayastha [France]

Source :

RBID : Hal:tel-01704094

Descripteurs français

mix :
- Visualisation de l’espace chimique.

English descriptors

mix :
- CSN, Chemical space visualization, GTM, SAR.

Abstract

This thesis presents studies devoted to aid in systematic analysis of chemical spaces, focusing on mining and visualization of structure-activity relationships (SARs). It reports some new analysis protocols, combining both existing and on-purpose developed novel methodology to address both large-scale and local SAR analysis. Large-scale analysis featured both generative topographic mapping (GTM)-based extraction of privileged structural motifs and scaffold analysis. GTM was combined with chemical space network (CSN) to develop a visualization tool providing global-local views of SAR in large data sets. We also introduce star coordinates (STC) to visualize multi-property space and prioritize drug-like subspaces. Local SAR monitoring includes new strategies to predict activity cliffs using support vector machine models and a study of structural modifications on ionization state of compounds. The SAR matrix methodology was applied to objectively evaluate SAR progression during lead optimization.

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https://tel.archives-ouvertes.fr/tel-01704094

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Le document en format XML

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New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

New methods of multiscale chemical space analysis : visualization of structure-activity relationships and structural pattern extraction

Source :

Descripteurs français

English descriptors

Abstract

Links toward previous steps (curation, corpus...)

Links to Exploration step

Le document en format XML

Pour manipuler ce document sous Unix (Dilib)

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