Given a dataset of drug molecules with their SMILES expressions and the binary labels indicating whether one drug molecule is toxic or not. A Deep Neural Network is developed to learn the pattern and predict the toxicity of a new list of molecules based on learned knowledge using TensorFlow package.
Simplified Molecular-Input Line-Entry System (SMILES) is a linear representation for molecular structure using 1D ASCII strings. For example, aspirin, a commonly used drug in daily life, its 2D structure is Cancel changes
- TensorFlow
- CNN network