Machine Learning Techniques and Drug Design

J.C.      Gertrudes; V.G.      Maltarollo; R.A.      Silva; P.R.      Oliveira; K.M.      Honorio; A.B.F.      da Silva

doi:10.2174/092986712802884259

Abstract

The interest in the application of machine learning techniques (MLT) as drug design tools is growing in the last decades. The reason for this is related to the fact that the drug design is very complex and requires the use of hybrid techniques. A brief review of some MLT such as self-organizing maps, multilayer perceptron, bayesian neural networks, counter-propagation neural network and support vector machines is described in this paper. A comparison between the performance of the described methods and some classical statistical methods (such as partial least squares and multiple linear regression) shows that MLT have significant advantages. Nowadays, the number of studies in medicinal chemistry that employ these techniques has considerably increased, in particular the use of support vector machines. The state of the art and the future trends of MLT applications encompass the use of these techniques to construct more reliable QSAR models. The models obtained from MLT can be used in virtual screening studies as well as filters to develop/discovery new chemicals. An important challenge in the drug design field is the prediction of pharmacokinetic and toxicity properties, which can avoid failures in the clinical phases. Therefore, this review provides a critical point of view on the main MLT and shows their potential ability as a valuable tool in drug design.

Keywords: Machine learning, drug design, QSAR, medicinal chemistry, hybrid techniques, multilayer perceptron, bayesian neural networks, pharmacokinetic, toxicity properties, MLT