Distances between key functional groups have been used for some time as molecular
descriptors in 3D database screening and clustering calculations. More recently, a number …

A new 4-point pharmacophore method for molecular similarity and diversity that rapidly
calculates all potential pharmacophores/pharmacophoric shapes for a molecule or a protein …

The performance of two important 2D and 3D molecular descriptors for rational design to
maximize the structural diversity of databases is investigated in this publication. Those …

A new topomer-based method for 3D searching of conventional structural databases is
described, according to which 3D molecular structures are compared as sets of fragments or …

As this book demonstrates, there are many ways in which databases of chemical structures
can be scanned to find those molecules that meet some structural criterion (or criteria). In …

We have found that molecular shape and electrostatics, in conjunction with 2D structural
fingerprints, are important variables in discriminating classes of active and inactive …

Bridging chemical and biological space is the key to drug discovery and development.
Typically, cheminformatics methods operate under the assumption that similar chemicals …

Integrating biological and chemical information is one key task in drug discovery, and one
approach to attaining this goal is via three-dimensional pharmacophore descriptors derived …

All diversity analysis methods rely on molecular descriptors to characterize the compound
set or library under consideration. Descriptors based on 2D and 3D structure and physical …

An improved method for exhaustively identifying common pharmacophores from a given list
of 3D conformers is proposed. The method partitions feature lists into multidimensional …