Study of probabilistic neural networks to classify the active compounds in medicinal plants.
Probabilistic neural networks (PNNs) were utilized for the classifications of 102 active compounds from diverse medicinal plants with anticancer activity against human rhinopharyngocele cell line KB. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using factor correlation analysis and forward stepwise regression was used to construct the prediction models. Linear discriminant analysis (LDA) was also utilized to construct the classification model to compare the results with those obtained by PNNs. The accuracy of the training set, the cross-validation set, and the test set given by PNNs and LDA were 100, 92.3, 90.9% and 71.8, 92.3, 54.5%, respectively, which indicated that the results obtained by PNNs agree well with the experimental values of these compounds and also revealed the superiority of PNNs over LDA approach for the classification of anticancer activities of compounds. The models built in this work would be of potential help in the design of novel and more potent anticancer agents.
Xue
C X
CX
Department of Chemistry, Lanzhou University, Lanzhou, Gansu 73000, PR China.
Zhang
X Y
XY
Liu
M C
MC
Hu
Z D
ZD
Fan
B T
BT
D000465:Algorithms; D000970:Antineoplastic Agents / Q000737:chemistry / Q000145:classification / Q000494:pharmacology; D016014:Linear Models; D008962:Models, Theoretical; D015394:Molecular Structure; D016571:Neural Networks, Computer; D010936:Plant Extracts / Q000737:chemistry* / Q000145:classification / Q000494:pharmacology; D010946:Plants, Medicinal / Q000737:chemistry*; D021281:Quantitative Structure-Activity Relationship
D000970:Antineoplastic Agents; D010936:Plant Extracts