PREDICTION OF AHAS INHIBITION BY SULFONYLUREA HERBICIDES USING GENETIC ALGORITHM AND ARTIFICIAL NEURAL NETWORK

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SAIDI ASIYE; MIRZAEI MOHAMMAD; MOHSENI BEHNAM

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Seminar Paper

Paper Information

Seminar: INTERNATIONAL CONFERENCE ON SCIENCE AND ENGINEERING
Year:2015 | Issue:1

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Title

PREDICTION OF AHAS INHIBITION BY SULFONYLUREA HERBICIDES USING GENETIC ALGORITHM AND ARTIFICIAL NEURAL NETWORK

Author(s)

SAIDI ASIYE | MIRZAEI MOHAMMAD | MOHSENI BEHNAM

Keywords

QSAR

GENETIC ALGORITHM

ARTIFICIAL NEURAL NETWORK

ACETOHYDROXYACID SYNTHASE

SULFONYLUREA

Abstract

ACETOHYDROXYACID SYNTHASE (AHAS; EC 2.2.1.6) CATALYZES THE FIRST COMMON STEP IN BRANCHED-CHAIN AMINO ACID BIOSYNTHESIS. THIS ENZYME IS INHIBITED BY SEVERAL CHEMICAL CLASSES OF COMPOUNDS AND THIS INHIBITION IS THE BASIS OF ACTION OF THE SULFONYLUREA HERBICIDES. HERE WE CALCULATE THE NEGATIVE LOGARITHM INHIBITION CONSTANT (PKI) OF 68 SULFONYLUREA ANALOGS AS INHIBITORS OF PURE RECOMBINANT ARABIDOPSIS THALIANA AHAS USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR). SUITABLE SET OF MOLECULAR DESCRIPTORS WERE CALCULATED AND THE IMPORTANT DESCRIPTORS WERE SELECTED BY GENETIC ALGORITHM AND STEPWISE MULTIPLE REGRESSION METHODS. THESE VARIABLES SERVE AS INPUTS TO GENERATED NEURAL NETWORKS. AFTER OPTIMIZATION AND TRAINING OF THE NETWORKS, THEY WERE USED FOR THE CALCULATION OF PKI FOR THE PREDICTION SET. COMPARISON BETWEEN OBTAINED RESULTS SHOWED THE SUPERIORITY OF GENETIC ALGORITHM OVER STEPWISE MULTIPLE REGRESSION METHOD IN FEATURE-SELECTION. FOR NETWORK THAT USED THE GENETIC ALGORITHM FOR FEATURE-SELECTION, THERE ARE VERY GOOD AGREEMENTS BETWEEN CALCULATED AND EXPERIMENTAL PKI FOR DATA SET. THE CORRELATION COEFFICIENT BETWEEN CALCULATED AND EXPERIMENTAL VALUES OF PKI FOR TRAINING AND PREDICTION SET ARE 0.988 AND 0.954, RESPECTIVELY.

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APA: Copy

SAIDI, ASIYE, MIRZAEI, MOHAMMAD, & MOHSENI, BEHNAM. (2015). PREDICTION OF AHAS INHIBITION BY SULFONYLUREA HERBICIDES USING GENETIC ALGORITHM AND ARTIFICIAL NEURAL NETWORK. INTERNATIONAL CONFERENCE ON SCIENCE AND ENGINEERING. SID. https://sid.ir/paper/909091/en

Vancouver: Copy

SAIDI ASIYE, MIRZAEI MOHAMMAD, MOHSENI BEHNAM. PREDICTION OF AHAS INHIBITION BY SULFONYLUREA HERBICIDES USING GENETIC ALGORITHM AND ARTIFICIAL NEURAL NETWORK. 2015. Available from: https://sid.ir/paper/909091/en

IEEE: Copy

ASIYE SAIDI, MOHAMMAD MIRZAEI, and BEHNAM MOHSENI, “PREDICTION OF AHAS INHIBITION BY SULFONYLUREA HERBICIDES USING GENETIC ALGORITHM AND ARTIFICIAL NEURAL NETWORK,” presented at the INTERNATIONAL CONFERENCE ON SCIENCE AND ENGINEERING. 2015, [Online]. Available: https://sid.ir/paper/909091/en

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