A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B
Computational techniques involving molecular modeling coupled with multivariate statistical analysis were used to evaluate and predict quantitatively the enantioselectivity of lipase B from Candida antarctica (CALB). In order to allow the mathematical and statistical processing of the experimental d...
Published in: | Advanced Synthesis & Catalysis |
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Online Access: | http://hdl.handle.net/11368/2283832 https://doi.org/10.1002/adsc.200900009 |
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ftunitriestiris:oai:arts.units.it:11368/2283832 2023-05-15T13:45:45+02:00 A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B BRAIUCA, PAOLO KNAPIC, Lorena FERRARIO, VALERIO EBERT, CYNTHIA GARDOSSI, Lucia Braiuca, Paolo Knapic, Lorena Ferrario, Valerio Ebert, Cynthia Gardossi, Lucia 2009 STAMPA http://hdl.handle.net/11368/2283832 https://doi.org/10.1002/adsc.200900009 eng eng info:eu-repo/semantics/altIdentifier/wos/WOS:000267894000017 volume:351 firstpage:1293 lastpage:1302 journal:ADVANCED SYNTHESIS & CATALYSIS http://hdl.handle.net/11368/2283832 doi:10.1002/adsc.200900009 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-67549120947 biocatalysi enantioselectivity 3D-QSAR Candida antarctica lipase B info:eu-repo/semantics/article 2009 ftunitriestiris https://doi.org/10.1002/adsc.200900009 2023-04-09T06:13:54Z Computational techniques involving molecular modeling coupled with multivariate statistical analysis were used to evaluate and predict quantitatively the enantioselectivity of lipase B from Candida antarctica (CALB). In order to allow the mathematical and statistical processing of the experimental data largely available in the literature (namely enantiomeric ratio E), a novel class of GRID-based molecular descriptors was developed (differential molecular interaction fields or DMIFs). These descriptors proved to be efficient in providing the structural information needed for computing the regression model. Multivariate statistical methods based on PLS (partial least square – projection to latent structures), were used for the analysis of data available from the literature and for the construction of the first three-dimensional quanititative structure-activity relationship (3D-QSAR) model able to predict the enantioselectivity of CALB. Our results indicate that the model is statistically Article in Journal/Newspaper Antarc* Antarctica Università degli studi di Trieste: ArTS (Archivio della ricerca di Trieste) Advanced Synthesis & Catalysis 351 9 1293 1302 |
institution |
Open Polar |
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Università degli studi di Trieste: ArTS (Archivio della ricerca di Trieste) |
op_collection_id |
ftunitriestiris |
language |
English |
topic |
biocatalysi enantioselectivity 3D-QSAR Candida antarctica lipase B |
spellingShingle |
biocatalysi enantioselectivity 3D-QSAR Candida antarctica lipase B BRAIUCA, PAOLO KNAPIC, Lorena FERRARIO, VALERIO EBERT, CYNTHIA GARDOSSI, Lucia A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B |
topic_facet |
biocatalysi enantioselectivity 3D-QSAR Candida antarctica lipase B |
description |
Computational techniques involving molecular modeling coupled with multivariate statistical analysis were used to evaluate and predict quantitatively the enantioselectivity of lipase B from Candida antarctica (CALB). In order to allow the mathematical and statistical processing of the experimental data largely available in the literature (namely enantiomeric ratio E), a novel class of GRID-based molecular descriptors was developed (differential molecular interaction fields or DMIFs). These descriptors proved to be efficient in providing the structural information needed for computing the regression model. Multivariate statistical methods based on PLS (partial least square – projection to latent structures), were used for the analysis of data available from the literature and for the construction of the first three-dimensional quanititative structure-activity relationship (3D-QSAR) model able to predict the enantioselectivity of CALB. Our results indicate that the model is statistically |
author2 |
Braiuca, Paolo Knapic, Lorena Ferrario, Valerio Ebert, Cynthia Gardossi, Lucia |
format |
Article in Journal/Newspaper |
author |
BRAIUCA, PAOLO KNAPIC, Lorena FERRARIO, VALERIO EBERT, CYNTHIA GARDOSSI, Lucia |
author_facet |
BRAIUCA, PAOLO KNAPIC, Lorena FERRARIO, VALERIO EBERT, CYNTHIA GARDOSSI, Lucia |
author_sort |
BRAIUCA, PAOLO |
title |
A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B |
title_short |
A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B |
title_full |
A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B |
title_fullStr |
A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B |
title_full_unstemmed |
A Three- Dimensional Quantitative Structure Activity Relationship (3D-QSAR) Model for Predicting the Enantioselectivity for Candida Antarctica Lipase B |
title_sort |
three- dimensional quantitative structure activity relationship (3d-qsar) model for predicting the enantioselectivity for candida antarctica lipase b |
publishDate |
2009 |
url |
http://hdl.handle.net/11368/2283832 https://doi.org/10.1002/adsc.200900009 |
genre |
Antarc* Antarctica |
genre_facet |
Antarc* Antarctica |
op_relation |
info:eu-repo/semantics/altIdentifier/wos/WOS:000267894000017 volume:351 firstpage:1293 lastpage:1302 journal:ADVANCED SYNTHESIS & CATALYSIS http://hdl.handle.net/11368/2283832 doi:10.1002/adsc.200900009 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-67549120947 |
op_doi |
https://doi.org/10.1002/adsc.200900009 |
container_title |
Advanced Synthesis & Catalysis |
container_volume |
351 |
container_issue |
9 |
container_start_page |
1293 |
op_container_end_page |
1302 |
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1766230572066144256 |