Molecular Informatics utilises many ideas and concepts to find relationships between
molecules. The concept of similarity, where molecules may be grouped according to their …

Computational screening of compound databases has become increasingly popular in
pharmaceutical research. Virtual screening approaches can roughly be divided into target …

An outstanding challenge in the field of molecular biology has been to understand the
process by which proteins fold into their characteristic three-dimensional structures. Here …

A new algorithm for exploiting the nonlinear structure of hyperspectral imagery is developed
and compared against the de facto standard of linear mixing. This new approach seeks a …

Here, the utility of Generative Topographic Maps (GTM) for data visualization, structure‐
activity modeling and database comparison is evaluated, on hand of subsets of the …

Rapidly predicting an accurate three dimensional geometry of a molecule is a crucial task for
cheminformatics and across a wide range of molecular modeling. Consequently, developing …

Predictions of potential metabolites based on chemical structure are becoming increasingly
important in drug discovery to guide medicinal chemistry efforts that address metabolic …

We report the development of a robust and general model for the prediction of melting
points. It is based on a diverse data set of 4173 compounds and employs a large number of …

Many natural image sets are samples of a low-dimensional manifold in the space of all
possible images. Understanding this manifold is a key first step in understanding many sets …

The pharmacophore concept is of central importance in computer-aided drug design
(CADD) mainly because of its successful application in medicinal chemistry and, in …