Prediction of Elimination of Compounds Using Artificial Intelligence Techniques

摘要

Pharmacokinetics is study of movement of drug inside the body. It includes absorption, distribution, metabolism and elimination studies of compounds/drug candidates. The current study was done to predict the elimination of compounds using artificial intelligence techniques in attempt to reduce the attrition rate of drug candidates and minimize the number of compounds failing in the drug design process due to low elimination rate from the body. A dataset of 405 compounds were used to develop prediction models using various Artificial intelligence techniques. The performance of models based by Artificial Neural Network was found to be superior in comparison to the models based on other techniques, with training set accuracy, sensitivity and specificity of 85.62%, 90.89% and 88.88% respectively. Whereas, test set accuracy of Support Vector Machine was found to be comparatively better with 86.93%.