Quantitative prediction of imprinting factor of molecularly imprinted polymers by artificial neural network

• Published in: Journal of computer-aided molecular design 2005-07, Vol.19 (7), p.509-524
• Main Authors: Nantasenamat, Chanin, Naenna, Thanakorn, Isarankura Na Ayudhya, Chartchalerm, Prachayasittikul, Virapong
• Format: Article
• Language: English
• Subjects: Binding sites; Neural networks; Neural Networks (Computer); Polymers; Polymers - chemistry; Studies
• ISSN: 0920-654X; 1573-4951
• DOI: 10.1007/s10822-005-9004-4

Artificial neural network (ANN) implementing the back-propagation algorithm was applied for the calculation of the imprinting factors (IF) of molecularly imprinted polymers (MIP) as a function of the computed molecular descriptors of template and functional monomer molecules and mobile phase descriptors. The dataset used in our study were obtained from the literature and classified into two distinctive datasets on the basis of the polymer's morphology, irregularly sized MIP and uniformly sized MIP datasets. Results revealed that artificial neural network was able to perform well on datasets derived from uniformly sized MIP (n = 23, r = 0.946, RMS = 2.944) while performing poorly on datasets derived from irregularly sized MIP (n = 75, r = 0.382, RMS = 6.123). The superior performance of the uniformly sized MIP dataset over the irregularly sized MIP dataset could be attributed to its more predictable nature owing to the consistency of MIP particles, uniform number and association constant of binding sites, and minimal deviation of the imprinted polymers. The ability to predict the imprinting factor of imprinted polymer prior to performing actual experimental work provide great insights on the feasibility of the interaction between template-functional monomer pairs.