A novel pharmacophore descriptor Flexophore is presented, which considers molecular
flexibility when comparing descriptor similarities. The descriptor is a complete reduced …

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 …

Several in-house developed descriptors and our in-house docking tool ActDock were
compared with virtual screening on the data set of useful decoys (DUD). The results were …

A novel method, total pharmacophore diversity (ToPD), based on known pharmacophore
features for numerically defining molecular similarity or diversity is described. The method …

In independent studies it has previously been demonstrated that two-dimensional (2D)
fingerprints have scaffold hopping ability in virtual screening, although these descriptors …

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 …

This paper introduces a novel molecular description topological (2D) fuzzy pharmacophore
triplets, 2D-FPT using the number of interposed bonds as the measure of separation …

In a previous work, we have introduced Neighborhood Behavior (NB) criteria for calculated
molecular similarity metrics, based on the analysis of in vitro activity spaces that …

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

Development of a pharmacophore hypothesis related to small-molecule activity is pivotal to
chemical optimization of a series, since it defines features beneficial or detrimental to …