PREDICTION OF ANTI-HYPERTENSIVE ACTIVITY OF NON-UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE

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GARKANI NEJAD Z.; YAZDI ZADE RAVARI E.

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Seminar Paper

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Seminar: IRANIAN CHEMISTRY CONGRESS
Year:2013 | Issue:16

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Title

PREDICTION OF ANTI-HYPERTENSIVE ACTIVITY OF NON-UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE

Author(s)

GARKANI NEJAD Z. | YAZDI ZADE RAVARI E. | Issue Writer Certificate

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Abstract

QSAR STUDY FOR MODELING AND PREDICTING ANTI-HYPERTENSIVE ACTIVITY OF A SERIES OF 65 NON-UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE APPLIED BY MEANS OF MULTIPLE LINEAR REGRESSION (MLR), PARTIAL LEAST SQUARE (PLS), PRINCIPAL COMPONENTS REGRESSION (PCR), AND ARTIFICIAL NEURAL NETWORK (ANN) TECHNIQUES. FIRST, THIS DATA SET WAS DIVIDING INTO TWO GROUPS INCLUDING TRAINING (45 MOLECULES) AND TEST (20 MOLECULES) SETS. THEN A LARGE NUMBER OF DESCRIPTORS WERE CALCULATED USING HYPERCHEM AND DRAGON PROGRAMS FOR THESE COMPOUNDS. A SUITABLE NUMBER OF THESE DESCRIPTORS SELECTED USING STEPWISE MULTIPLE LINEAR REGRESSION (MLR) TECHNIQUE. THE RESULTS OBTAINED FROM THIS METHOD INDICATES THAT ANTI-HYPERTENSIVE ACTIVITY OF STUDIED COMPOUNDS DEPENDS ON DIFFERENT PARAMETERS CONTAINING TOPOLOGICAL, AUTOCORRELATION, 3D MORSE AND ATOM CENTERED FRAGMENTS DESCRIPTORS. THEREFORE, THESE DESCRIPTORS HAVE USED AS INPUT FOR THE ANN MODELING METHOD. THE BEST ARTIFICIAL NEURAL NETWORK IS A PROGRESSIVE NETWORK WITH A BACKWARD DISTRIBUTION OF ERRORS THAT INSTRUCTED BY LEVEN BERG-MARAQUARDT ALGORITHM (LM). FINALLY, OBTAINED RESULTS USING ALL MODELING METHODS COMPARED. CORRELATION COEFFICIENT BETWEEN EXPERIMENTAL AND CALCULATED ANTI-HYPERTENSIVE ACTIVITY OF STUDIED COMPOUNDS AND STANDARD ERROR FOR THE TRAINING AND TEST SETS USING MLR, PLS AND PCR METHODS ARE SHOWN IN TABLE 1. IN THE CASE OF ANN, DATA SET DIVIDED INTO THREE GROUPS OF TRAINING, TEST, AND VALIDATION. THE BEST RESULTS OBTAINED USING ANN MODEL THAT SHOWN IN TABLE 1.

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APA: Copy

GARKANI NEJAD, Z., & YAZDI ZADE RAVARI, E.. (2013). PREDICTION OF ANTI-HYPERTENSIVE ACTIVITY OF NON-UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE. IRANIAN CHEMISTRY CONGRESS. SID. https://sid.ir/paper/913758/en

Vancouver: Copy

GARKANI NEJAD Z., YAZDI ZADE RAVARI E.. PREDICTION OF ANTI-HYPERTENSIVE ACTIVITY OF NON-UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE. 2013. Available from: https://sid.ir/paper/913758/en

IEEE: Copy

Z. GARKANI NEJAD, and E. YAZDI ZADE RAVARI, “PREDICTION OF ANTI-HYPERTENSIVE ACTIVITY OF NON-UREA INHIBITORS OF SOLUBLE EPOXIDE HYDROLASE,” presented at the IRANIAN CHEMISTRY CONGRESS. 2013, [Online]. Available: https://sid.ir/paper/913758/en

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