Author: Péter Englert

Efficient Heuristics for Maximum Common Substructure Search

Apr 11, 2015 - Publication
Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization…
mcs

The Next Generation of Maximum Common Substructure Search at ChemAxon

May 29, 2013 - Presentation
Finding the maximum common substructure (MCS) among molecules has many applications in the field of cheminformatics. It can be used in automated reaction mapping and molecule alignment, a…

Making the Most of Approximate Maximum Common Substructure Search

Jul 22, 2013 - Poster
The maximum common substructure (MCS) problem is of great importance in multiple aspects of chemoinformatics. It has diverse applications ranging from lead prediction to automated reactio…