Quantitative structure-affinity relationship of 5-HT1A receptor ligands by the classification tree method |
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| Authors: | VE Kuz’min AG Artemenko SYu Makan SA Andronati |
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| Institution: | A.V. Bogatsky Physical-Chemical Institute of the National Academy of Sciences of Ukraine , Odessa, Ukraine |
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| Abstract: | The influence of molecular structure of 346 ligands on their affinity for 5-HT1A receptors was investigated. It was shown that the effectiveness of the proposed novel approach for interpretation of decision tree models compared favourably with the PLS method. In the context of the proposed approach, molecular fragments and their values of the relative influence on the affinity for 5-HT1A receptors were defined. |
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| Keywords: | classification tree serotonin 5-HT1A receptors arylpyperazines PLS |
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