We present a structural metric based on the Distribution of Reciprocal of Interatomic
Distances (DRID) for evaluating geometrical similarity between two conformations of a …

Following the theoretical model by Hann et al. moderately complex structures are preferable
lead compounds since they lead to specific binding events involving the complete ligand …

The last few decades observed an increasing interest in development and application of 1-
dimensional (1D) descriptors of protein structure. These descriptors project 3D structural …

Molecular interaction fields (MIFs), describing molecules in terms of their ability to interact
with any chemical entity, are one of the most established and versatile concepts in drug …

Importance of the field: Molecular similarity searching (ligand-based virtual screening) is one
of the routine computational techniques used in drug discovery and pharmacological …

To investigate the description of molecular shape, a heterogeneous data set of 200
compounds was designed. The compounds included many disparate molecular shapes …

The classification of molecules with respect to their inhibiting, activating, or toxicological
potential constitutes a central aspect in the field of cheminformatics. Often, a discriminative …

Many of the recently developed methods to study the shape of molecules permit one
conformation of one molecule to be compared to another conformation of the same or a …

Many contemporary applications in computer-aided drug discovery and chemoinformatics
depend on representations of molecules by descriptors that capture their structural …

Molecular descriptors characterize the biological, physical, and chemical properties of
molecules and have long been used for understanding molecular interactions and …