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Exploring the origins of structure-oxygen affinity relationship of human haemoglobin allosteric effector

Mandi, Prasit; Shoombuatong, Watshara; Phanus-umporn, Chuleeporn; Isarankura-Na-Ayudhya, Chartchalerm; Prachayasittikul, Virapong; Bülow, Leif LU and Nantasenamat, Chanin (2015) In Molecular Simulation 41(15). p.1283-1291
Abstract
A data set comprising 27 myo-inositol derivatives based on tetrakisphosphates and bispyrophosphates were used in the development of quantitative structure-activity relationship model for investigating its allosteric effector property against human haemoglobin (Hb). Three-dimensional structures of the investigated compounds were subjected to geometry optimisations at the density functional theory level. Physicochemical features of low-energy conformers were represented by quantum chemical and molecular descriptors. Feature selection by means of unsupervised forward selection and stepwise linear regression resulted in a set of four important descriptors. Multivariate analysis was performed using multiple linear regression (MLR), artificial... (More)
A data set comprising 27 myo-inositol derivatives based on tetrakisphosphates and bispyrophosphates were used in the development of quantitative structure-activity relationship model for investigating its allosteric effector property against human haemoglobin (Hb). Three-dimensional structures of the investigated compounds were subjected to geometry optimisations at the density functional theory level. Physicochemical features of low-energy conformers were represented by quantum chemical and molecular descriptors. Feature selection by means of unsupervised forward selection and stepwise linear regression resulted in a set of four important descriptors. Multivariate analysis was performed using multiple linear regression (MLR), artificial neural network (ANN) and support vector machine (SVM). Robustness of the predictive performance of all methods was deduced from internal and external validation, which afforded Q(CV)(2) values of 0.6306, 0.7484 and 0.8722 using MLR, ANN and SVM, respectively, for the former and Q(Ext)(2) values of 0.8332, 0.8847 and 0.9694, respectively, for the latter. The predictive model is anticipated to be useful for further guiding the rational design of robust allosteric effectors of human Hb. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
data mining, QSAR, inositol, allosteric effectors, haemoglobin
in
Molecular Simulation
volume
41
issue
15
pages
1283 - 1291
publisher
Taylor & Francis
external identifiers
  • wos:000359769900008
  • scopus:84938420115
ISSN
0892-7022
DOI
10.1080/08927022.2014.981180
language
English
LU publication?
yes
id
af52d96e-c32c-455d-bd4f-6e15271c46ce (old id 7972520)
date added to LUP
2015-09-23 14:13:08
date last changed
2017-01-01 03:26:43
@article{af52d96e-c32c-455d-bd4f-6e15271c46ce,
  abstract     = {A data set comprising 27 myo-inositol derivatives based on tetrakisphosphates and bispyrophosphates were used in the development of quantitative structure-activity relationship model for investigating its allosteric effector property against human haemoglobin (Hb). Three-dimensional structures of the investigated compounds were subjected to geometry optimisations at the density functional theory level. Physicochemical features of low-energy conformers were represented by quantum chemical and molecular descriptors. Feature selection by means of unsupervised forward selection and stepwise linear regression resulted in a set of four important descriptors. Multivariate analysis was performed using multiple linear regression (MLR), artificial neural network (ANN) and support vector machine (SVM). Robustness of the predictive performance of all methods was deduced from internal and external validation, which afforded Q(CV)(2) values of 0.6306, 0.7484 and 0.8722 using MLR, ANN and SVM, respectively, for the former and Q(Ext)(2) values of 0.8332, 0.8847 and 0.9694, respectively, for the latter. The predictive model is anticipated to be useful for further guiding the rational design of robust allosteric effectors of human Hb.},
  author       = {Mandi, Prasit and Shoombuatong, Watshara and Phanus-umporn, Chuleeporn and Isarankura-Na-Ayudhya, Chartchalerm and Prachayasittikul, Virapong and Bülow, Leif and Nantasenamat, Chanin},
  issn         = {0892-7022},
  keyword      = {data mining,QSAR,inositol,allosteric effectors,haemoglobin},
  language     = {eng},
  number       = {15},
  pages        = {1283--1291},
  publisher    = {Taylor & Francis},
  series       = {Molecular Simulation},
  title        = {Exploring the origins of structure-oxygen affinity relationship of human haemoglobin allosteric effector},
  url          = {http://dx.doi.org/10.1080/08927022.2014.981180},
  volume       = {41},
  year         = {2015},
}