James McDonagh

Introduction to SMILES, SMARTS and Reaction SMARTS String representations of molecules have many uses from compact structure representation, data storage and AI/ML. There are several string representation methods, the most commonly encountered are arguably SMILES, SMARTS, reaction SMARTS, InChI and more recently, SELFIES.

Abstract The possibility of using RNA-targeting small molecules to treat diseases is gaining traction as the next frontier of drug discovery and development. The chemical characteristics of small molecules that bind to RNA are still relatively poorly understood, particularly in comparison to protein-targeting small molecules.

SMOTE stands for Synthetic Minority Over-sampling TechniquE. The method comes in a variety of flavours and is helpfully bundled up in the python Imbalenced-learn package. The SMOTE method generates synthetic samples along connecting lines between the minority class samples. The algorithm loops over the minority sample points and chooses one of the K nearest neighbours which is a parameter of the algorithm.