Hi all – I am the Product Manager for the Chemistry collection and I am very excited to see you all at the upcoming hackathon events in Boston and Brussels. Here is some more information on one of the topics: Generative Drug Design.

‘De Novo’ approaches in drug design are back in vogue as they are being used now as part of automated, AI-driven design procedures (a couple of recent interesting publications that highlight this approach are https://jcheminf.biomedcentral.com/articles/10.1186/s13321-018-0287-6 and http://advances.sciencemag.org/content/4/7/eaap7885). Key criteria for designing new compounds in this way will be that they are synthesizable and ‘novel’, in addition to providing the right characteristics for the drug you are pursuing. In the hackathon we will provide you with a library of chemistry manipulators and a framework for iteratively optimizing these compounds according to a set of design criteria. It’s up to you how you go about this: start from a set of know active compounds, build up new structures ‘from scratch’, or edit molecular structures using their SMILES representation (https://www.ncbi.nlm.nih.gov/pubmed/29095571). The goal is to find new ideas for how to engineer novel structures and make them match a desired set of characteristics.