The technological advances of the past century, marked by the computer revolution and the
advent of high-throughput screening technologies in drug discovery, opened the path to the …

This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School
in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including …

Commercial make-on-demand compound spaces have become increasingly popular within
the past few years. Since these libraries are too large for enumeration, they are usually …

Measures of structural similarity play an important role in chemoinformatics for applications
such as similarity searching, database clustering and molecular diversity analysis. A …

A common approach for comparing the structures of biomolecules or solid bodies is to
translate and rotate one structure with respect to the other to minimize the pointwise root …

Abstract Detecting the Maximum Common Subgraph (MCS) between two input graphs is
fundamental for applications in drug synthesis, malware detection, cloud computing, etc …

A reaction center is the part of a chemical reaction that undergoes changes, the heart of the
chemical reaction. The reaction atom–atom mapping indicates which reactant atom …

An algorithm is said to be certifying if it outputs, together with a solution to the problem it
solves, a proof that this solution is correct. We explain how state of the art maximum clique …

The complete atom mapping of a chemical reaction is a bijection of the reactant atoms to the
product atoms that specifies the terminus of each reactant atom. Atom mapping of …

Reaction classification has important applications, and many approaches to classification
have been applied. Our own algorithm tests all maximum common substructures (MCS) …