FNN Based-Virtual Screening Using 2D Pharmacophore Fingerprint for Activity Prediction in Drug Discovery

Abstract

Drug discovery remains a hard field that faces from the beginning of its process to the end many difficulties and challenges in order to discover a new potential drug. The use of technology has helped a lot in achieving many goals at the lowest cost and in the shortest possible time. Machine learning methods have proven for many years their performance although their limitations in some cases. The use of deep learning for virtual screening in drug discovery allows to process efficiently the huge amount of data and gives more precise results. In this paper, we propose a procedure for virtual screening (VS) based on Feedforward Neural Network in order to predict the biological activity of a set of chemical compounds on a given receptor. we have proposed a distance interval and it divisions to describe the chemical compound by the 2D pharmacophore fingerprint. Our model was trained on a dataset of active and inactive chemical compounds on cyclin A kinase1 receptor (CDK1), a very important protein family which has a role in the regulation of the cell cycle and cancer development. The results have proven that the proposed model is efficient and comparable with some widely used machine learning methods in drug discovery.