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Molecule auto-correction to facilitate molecular design
Alan Kerstjens1, Hans De Winter2
1Laboratory of Medicinal Chemistry, Department of Pharmaceutical Sciences, University of Antwerp, Universiteitslaan 1, 2610, Wilrijk, Belgium.
Abstract:
Ensuring that computationally designed molecules are chemically reasonable is at best cumbersome. We present a molecule correction algorithm that morphs invalid molecular graphs into structurally related valid analogs. The algorithm is implemented as a tree search, guided by a set of policies to minimize its cost. We showcase how the algorithm can be applied to molecular design, either as a post-processing step or as an integral part of molecule generators.
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