Computational design of synthesizable molecules by imitating reference chemistry
Alan Kerstjens · 2024
De novo molecular design is the practice of generating molecules with desirable properties from scratch.When done computationally the proposed molecules tend to be difficult to synthesize and overall chemically unappealing.In this work we present methods to extract patterns from available data and bias molecular design towards synthetically accessible chemistry.Given a list of known synthesizable compounds, we design molecules with the same chemical features, under the assumption that this resemblance increases the likelihood of them being synthesizable as well.