DL-SMILES#: A Novel Encoding Scheme for Predicting Compound Protein Affinity Using Deep Learning.
Journal:
Combinatorial chemistry & high throughput screening
Published Date:
Jan 1, 2022
Abstract
INTRODUCTION: Drug repositioning aims to screen drugs and therapeutic goals from approved drugs and abandoned compounds that have been identified as safe. This trend is changing the landscape of drug development and creating a model of drug repositioning for new drug development. In the recent decade, machine learning methods have been applied to predict the binding affinity of compound proteins, while deep learning is recently becoming prominent and achieving significant performances. Among the models, the way of representing the compounds is usually simple, which is the molecular fingerprints, i.e., a single SMILES string.