Keynote 1 – Big Data, AI and Chemoinformatics as Drivers for Innovation in Drug Discovery
Artificial Intelligence and machine learning are increasingly prominent in the chemical industry, in particular with respect to Big Data. These development have the potential to automate and speed-up the key steps in drug research.
In this presentation I will overview several examples of successful use of computational methods to facilitate drug discovery and to develop faster and better models for physico-chemical and toxicity property prediction. I will also discuss yet unmet challenges such as automated generation of chemical structures with desired properties and prediction of synthetic routes. The studies within the Horizon2020 Big Data in Chemistry project (http://bigchem.eu) will be highlighted.