“A molecule perturbation software library and its application to study the effects of molecular design constraints” is our recent paper that has just been accepted in Journal of Cheminformatics. In this work we present a software library for constrained graph-based molecule manipulation and showcase its functionality by developing a molecule generator. Such a generator designs molecules mimicking reference chemical features of differing granularity. We find that restricting molecular construction lightly, beyond the usual positive effects on drug-likeness and synthesizability of designed molecules, provides guidance to optimization algorithms navigating chemical space.

Many thanks to Alan Kerstjens for the nice work!

J. Cheminform. (2023), 15, 89