摘要
A procedure is presented for the prediction of physical property of organic compound and QSAR/QSPR analysis based on the similarity indices using a back-propagation neural network. The similarity indices were calculated on a chosen set of structural descriptors by equation 1 and used to quantify the similarity or dissimilarity of organic compound. The similarity indices were also used as an input parameter of neural network.The pκα. values of the 69 substituted phenols were predicted by using 32 compounds as a training set and all 69 compounds as a predicting set. The results obtained were satisfying.
A procedure is presented for the prediction of physical property of organic compound and QSAR/QSPR analysis based on the similarity indices using a back-propagation neural network. The similarity indices were calculated on a chosen set of structural descriptors by equation 1 and used to quantify the similarity or dissimilarity of organic compound. The similarity indices were also used as an input parameter of neural network.The pκα. values of the 69 substituted phenols were predicted by using 32 compounds as a training set and all 69 compounds as a predicting set. The results obtained were satisfying.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1996年第9期845-848,共4页
Acta Physico-Chimica Sinica
基金
沈阳市科委科技基金
