Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression

Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression

The activity of a selected class of DPP4 inhibitors was preliminary assessed using chemical descriptors derived AM1 optimized geometries. Using multiple linear regression model, it was found that ΔE0 , LUMO energy, area, molecular weight and ΔH0 are the significant descriptors that can adequately as...

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Main Authors: Janairo, Jose Isagani B., Janairo, Gerardo C., Co, Frumencio F., Yu, Derrick Ethelbhert C.
Format: text
Published: Animo Repository 2011
Subjects:
CD26 antigen—Inhibitors
Biochemistry, Biophysics, and Structural Biology
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/6604
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Institution: De La Salle University
id oai:animorepository.dlsu.edu.ph:faculty_research-7339
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-73392022-08-08T06:14:14Z Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression Janairo, Jose Isagani B. Janairo, Gerardo C. Co, Frumencio F. Yu, Derrick Ethelbhert C. The activity of a selected class of DPP4 inhibitors was preliminary assessed using chemical descriptors derived AM1 optimized geometries. Using multiple linear regression model, it was found that ΔE0 , LUMO energy, area, molecular weight and ΔH0 are the significant descriptors that can adequately assess the binding affinity of the compounds. The derived multiple linear regression (MLR) model was validated using rigorous statistical analysis. The preliminary model suggests that bulky and electrophilic inhibitors are desired. 2011-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/6604 Faculty Research Work Animo Repository CD26 antigen—Inhibitors Biochemistry, Biophysics, and Structural Biology
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic CD26 antigen—Inhibitors
Biochemistry, Biophysics, and Structural Biology
spellingShingle CD26 antigen—Inhibitors
Biochemistry, Biophysics, and Structural Biology
Janairo, Jose Isagani B.
Janairo, Gerardo C.
Co, Frumencio F.
Yu, Derrick Ethelbhert C.
Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression
description The activity of a selected class of DPP4 inhibitors was preliminary assessed using chemical descriptors derived AM1 optimized geometries. Using multiple linear regression model, it was found that ΔE0 , LUMO energy, area, molecular weight and ΔH0 are the significant descriptors that can adequately assess the binding affinity of the compounds. The derived multiple linear regression (MLR) model was validated using rigorous statistical analysis. The preliminary model suggests that bulky and electrophilic inhibitors are desired.
format text
author Janairo, Jose Isagani B.
Janairo, Gerardo C.
Co, Frumencio F.
Yu, Derrick Ethelbhert C.
author_facet Janairo, Jose Isagani B.
Janairo, Gerardo C.
Co, Frumencio F.
Yu, Derrick Ethelbhert C.
author_sort Janairo, Jose Isagani B.
title Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression
title_short Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression
title_full Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression
title_fullStr Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression
title_full_unstemmed Assessing the binding affinity of a selected class of DPP4 inhibitors using chemical descriptor-based multiple linear regression
title_sort assessing the binding affinity of a selected class of dpp4 inhibitors using chemical descriptor-based multiple linear regression
publisher Animo Repository
publishDate 2011
url https://animorepository.dlsu.edu.ph/faculty_research/6604
_version_ 1767196550790905856

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