About: Shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSAR study of SARS inhibitors

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About: Shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSAR study of SARS inhibitors Goto Sponge NotDistinct Permalink

An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
has title	Shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSAR study of SARS inhibitors
Creator	Asadollahi-Baboli, M Jalali-Heravi, M Mani-Varnosfaderani, A
Source	Elsevier; Medline; PMC
abstract	Abstract In this work, the inhibitory activity of pyridine N-oxide derivatives against human severe acute respiratory syndrome (SARS) is predicted in terms of quantitative structure–activity relationship (QSAR) models. These models were developed with the aid of multivariate adaptive regression spline (MARS) and adaptive neuro-fuzzy inference system (ANFIS) combined with shuffling cross-validation technique. A shuffling MARS algorithm is utilized to select the most important variables in QSAR modeling and then these variables were used as inputs of ANFIS to predict SARS inhibitory activities of pyridine N-oxide derivatives. A data set of 119 drug-like compounds was coded with over hundred calculated meaningful molecular descriptors. The best descriptors describing the inhibition mechanism were solvation connectivity index, length to breadth ratio, relative negative charge, harmonic oscillator of aromatic index, average molecular weight and total path count. These parameters are among topological, electronic, geometric, constitutional and aromaticity descriptors. The statistical parameters of R 2 and root mean square error (RMSE) are 0.884 and 0.359, respectively. The accuracy and robustness of shuffling MARS–ANFIS model in predicting inhibition behavior of pyridine N-oxide derivatives (pIC50) was illustrated using leave-one-out and leave-multiple-out cross-validation techniques and also by Y-randomization. Comparison of the results of the proposed model with those of GA-PLS-ANFIS shows that the shuffling MARS–ANFIS model is superior and can be considered as a tool for predicting the inhibitory behavior of SARS drug-like molecules.
has issue date	2009-12-05(xsd:dateTime)
bibo:doi	10.1016/j.jpba.2009.07.009
bibo:pmid	19665859
has license	els-covid
sha1sum (hex)	de71ae7b74fdc75b489351a1ac5a1b98c76ccfc3
schema:url	https://doi.org/10.1016/j.jpba.2009.07.009
resource representing a document's title	Shuffling multivariate adaptive regression splines and adaptive neuro-fuzzy inference system as tools for QSAR study of SARS inhibitors
has PubMed Central identifier	PMC7126869
has PubMed identifier	19665859
schema:publication	Journal of Pharmaceutical and Biomedical Analysis
resource representing a document's body	covid:de71ae7b74fdc75b489351a1ac5a1b98c76ccfc3#body_text
is schema:about of	named entity 'INFERENCE' named entity 'human' named entity 'activities' named entity 'total' named entity 'derivatives' named entity 'adaptive' named entity 'extensively' named entity 'QSAR' named entity 'STUDY' named entity 'PROPOSED' named entity '5B4' named entity 'MODELING' named entity 'PARAMETERS' named entity 'STATISTICAL' named entity 'SUPERIOR' named entity 'QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP' named entity 'HUMAN' named entity 'SOLVATION' named entity 'INHIBITOR' named entity 'RATIO' named entity 'REGRESSION' named entity 'BEHAVIOR' named entity 'ADAPTIVE' named entity 'ERROR' named entity 'WORK' named entity 'PHARMACEUTICAL INDUSTRY' named entity 'VALUE' named entity 'VALIDATION TECHNIQUE' named entity 'DESCRIBING' named entity 'SYSTEM' named entity 'LIKE' named entity 'MOLECULES' named entity 'PREDICT' named entity 'INFERENCE' named entity 'NEURO' named entity 'FUZZY' named entity 'INHIBITORS' named entity 'TOOLS' named entity 'REGRESSION' named entity 'SARS' named entity 'POTENTIAL' named entity 'DESCRIPTORS' named entity 'RECENTLY' named entity 'RANDOMIZATION' named entity 'FUZZY' named entity 'ELECTRONIC' named entity 'COMBINED' named entity 'LEAVE' named entity 'SELECT' named entity 'MARS' named entity 'MULTIPLE' named entity 'CONCENTRATION' named entity 'MALS' named entity 'THERAPEUTIC' named entity 'QSAR' named entity 'MODEL' named entity 'DATA SET' named entity 'PREDICTED' named entity 'CLASS' named entity 'PREDICTING' named entity 'IMPORTANT' named entity 'INHIBITORY' named entity 'CALCULATED' named entity 'THESE' named entity 'DRUG' named entity 'ROOT MEAN SQUARE' named entity 'USING' named entity 'S T' named entity 'LENGTH' named entity 'COUNT' named entity 'ACCURACY' named entity 'HUMANS' named entity 'HARMONIC' named entity 'RELATIVE NEGATIVE CHARGE' named entity 'CROSS-VALIDATION' named entity 'PLS' named entity 'MECHANISM' named entity 'INHIBITORY ACTIVITY' named entity 'BREADTH'

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