This 'lemon' could help machine learning create better drugs

WEST LAFAYETTE, Ind. – One of the challenges in using machine learning for drug development is to create a process for the computer to extract needed information from a pool of data points. Drug scientists must pull biological data and train the software to understand how a typical human body will interact with the combinations that come together to form a medication. Purdue University drug discovery researchers have created a new framework for mining data for training machine learning models. The framework, called Lemon, helps drug researchers better mine the Protein Data Base (PDB) – a comprehensive resource with more than 140,000 biomolecular structures and with new ones being released every week. The work is published in the Oct. 15 edition of Bioinformatics.