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Published on: July 14, 2015
Disconnected Maximum Common Substructures under Constraints
Robert Schmidt1, Florian Krull1, Anna Lina Heinzke1
1Universität Hamburäg, ZBH - Center for Bioinformatics, Bundesstraße 43, 20146 Hamburg, Germany.
Abstract:
The maximum common substructure (MCS) problem is an important, well-studied problem in cheminformatics. It is applied in several application scenarios like molecule superimposition and scaffold detection or as a similarity measure in virtual screening and clustering. In many cases, the connected MCS is preferred since it is faster to calculate and a highly fragmented MCS is not very meaningful from a chemical point of view. Nevertheless, a disconnected MCS (dMCS) can be very instructive if it consists of reasonably sized molecular parts connected by variable groups. We present a new algorithm named RIMACS, which is able to calculate the dMCS under constraints. We can control the maximum number of connected components and their minimal size using a modified local substructure mapping approach. A formal proof of correctness is provided as well as extended runtime evaluations on chemical data. The evaluation of RIMACS shows that a small number of connected components helps us to improve MCS similarity in a meaningful way while keeping the runtime requirements in a reasonable range.
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