Global Bigdata Conference

Research papers and patents contain huge numbers of molecular structures and experimental data that could be used in virtual screening programs, but getting it out of the documents is laborious. 'First you have to identify what compounds in the publication you want to actually extract,' comments Staker. 'So, you read through the paper and then … go into some drawing software and draw it manually.' Once the molecule is re-drawn in a computer-readable format (commonly known as SMILES), the information can be used in a screening program.