Exploring Quantitative Structure-Activity Relationships (QSARs) of Non-Tri cyclic Cyclooxygenase-2 (COX-2) Inhibitors by MLR and PC-ANN
Journal Title: JOURNAL OF ADVANCES IN CHEMISTRY - Year 2015, Vol 11, Issue 1
Abstract
Quantitative structure–activity relationship study using principal component artificial neural network (PC-ANN) methodology was conducted to predict the inhibitory activities expressed as pIC50 of 73 non-tri cyclic cyclooxygenase-2 (COX-2) inhibitors. The results obtained by MLR shows that the best two models are close to each other with regression coefficient of 0.85. These optimal models were further analyzed by PC-ANN and the best model obtained was with regression coefficient of 0.823 for the test set. The lowest prediction sum of squares  (PRESS) value obtained for the prediction set is 4.727 which accounts for predictability of the model. Artificial neural networks provide improved models for heterogeneous data sets without splitting them into families. Both the external and cross-validation methods are used to validate the performances of the resulting models. Randomization test is employed to check the suitability of the models.
Authors and Affiliations
Omar Deeb, N. Zatari
Keywords
Related Articles
- EP ID EP652818
- DOI 10.24297/jac.v11i1.2223
- Views 124
- Downloads 0
Acid Attack on Reinforced Concrete Incorporated with Industrial Wastes
The study was conducted to evaluate the durable characteristics of Reinforced Concrete with silica fume and copper slag. The concrete mix design was done for M40 grade concrete with 7% silica fume as cement and 10 to 30%...
AIS-SFHM APPROACH FOR OPTIMIZATION OF MULTI OBJECTIVE JOB SHOP PROBLEMS
The n-job, m-machine Job shop scheduling (JSP) problem is one of the general production scheduling problems. The JSP problem is a scheduling problem, where a set of ‘n’ jobs must be processed or assembled on a set of...
Synthesis of 2, 3-Dihydro-1,4-naphthaquinone Derivatives for Targeting the Altered Cancer Cells Metabolism
A new four derivatives of 2,3-Dihydro-1,4-naphthaquinonewere synthesizedas possible bioreductiveprodrugs for5-fluorouracil (5-Fu),Mercaptopurine (6-MP), N-acetyl cysteine (NAC)and 3-bromopyrovic acid (3-BPA) to selective...
ERAM2 - ENERGY BASED RESOURCE ALLOCATION WITH MINIMUM RECKON AND MAXIMUM RECKON
The emerging field of cloud computing has flexibility and dominant computational architecture that offers ubiquitous services to users. It is different from traditional architecture because it accommodates resources in a...
Pb2+ Selectivity of Two New Mono Pyrene Acetamide Calix[4]arenes
The synthesis of a new mono tert-butyl ester mono pyrene acetamide calix[4]arene 2 and 5,11,17,23-tetra(tert-butyl)-25-pyrene acetamide-27-acid calix[4]arene 3, that both present pyrene fluorescent functionalities is rep...