De novo design of synthetically feasible and biologically active compounds guided by artificial intelligence

The overall goal of the project is development of approaches to de novo design and structure optimization, their benchmarking and prospective validation. The particular goals are: i) high synthetic accessibility of generated molecules to reduce costs for compound synthesis; ii) high novelty of generated compounds to improve their patentability; iii) high diversity of generated compounds to have a possibility to choose between multiple good suggestions fir further experimental studies; iv) fast generation procedure using a relatively small number of computationally expensive evaluations to save time on the computational stage and speed up the whole discovery pipeline.