There is no particular point in time that determines when chemoinformatics was founded or
established. It slowly evolved from several, often quite humble beginnings. Scientists in …

Molecular mechanics force fields are widely used in computer-aided drug design for the
study of drug-like molecules alone or interacting with biological systems. In simulations …

A molecular equivalence number (meqnum) classifies a molecule with respect to a class of
structural features or topological shapes such as its cyclic system or its set of functional …

Current ring perception algorithms for use on chemical graphs concentrate on processing
specific structures. In this review, the various published ring perception algorithms are …

Graph-theoretical applications to chemistry are reviewed from a personal point of view in the
context of the gradual acceptance of the value of such applications by the chemical and …

The emergence of large chemical databases imposes a need for organizing the compounds
in these databases. Mapping the chemical graph in particular, and a molecular equivalence …

Reduced graphs provide summary representations of chemical structures by collapsing
groups of connected atoms into single nodes while preserving the topology of the original …

A chordless cycle (induced cycle) C of a graph is a cycle without any chord, meaning that
there is no edge outside the cycle connecting two vertices of the cycle. A chordless path is …

Fundamental QSARs for Metal Ions describes the basic and essential applications of
quantitative structure–activity relationships (QSARs) for regulatory or industrial scientists …

A new fast and easy to implement algorithm for exhaustive ring perception is presented. This
algorithm is based upon a progressive reduction (collapsing) of the path graph associated …