An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding

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Serra , A , Önlü , S , Coretto , P & Greco , D 2019 , ' An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding ' , Journal of Cheminformatics , vol. 11 , 38 . https://doi.org/10.1186/s13321-019-0359-2

Title: An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding
Author: Serra, Angela; Önlü, Serli; Coretto, Pietro; Greco, Dario
Contributor: University of Helsinki, Institute of Biotechnology
Date: 2019-06-06
Language: eng
Number of pages: 10
Belongs to series: Journal of Cheminformatics
ISSN: 1758-2946
URI: http://hdl.handle.net/10138/304993
Abstract: Traditional quantitative structure-activity relationship models usually neglect the molecular alterations happening in the exposed systems (the mechanism of action, MOA), that mediate between structural properties of compounds and phenotypic effects of an exposure.
Subject: 1182 Biochemistry, cell and molecular biology
QSAR
MOA
QSMARt
Molecular descriptors
Human serum albumin binding
Integrative analysis
Safe-by-design
Lasso
Regression
GENE-EXPRESSION
TRAINING SET
IN-SILICO
PREDICTION
VALIDATION
DESCRIPTORS
MOLECULES
SELECTION
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