In this chapter we review the use of 3-D pharmacophores in drug discovery. Recent
advances are highlighted, including the application of pharmacophore descriptors …

There are several methods for virtual screening of databases of small organic compounds to
find tight binders to a given protein target. Recent reviews in Drug Discovery Today have …

In this study we evaluate how far the scope of similarity searching can be extended to
identify not only ligands binding to the same target as the reference ligand (s) but also …

A new method of rapid pharmacophore fingerprinting (PharmPrint method) has been
developed. A basis set of 10 549 three-point pharmacophores has been constructed by …

Combinatorial chemistry and high-throughput screening are revolutionizing the process of
lead discovery in the pharmaceutical industry. Large numbers of structures and vast …

Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating
the need for robotics, reagent acquisition or production, and compound storage facilities …

The chemical universe containing organic molecules within a reasonable molecular weight
is vast and largely unexplored. Estimations of possible numbers of unique molecules range …

In the last decades, several scientific researches have been focused on studying how to
encompass and convert–by a theoretical pathway–the information encoded in the molecular …

A methodology for pharmacophore fingerprinting (PharmPrint), previously described in the
context of QSAR, has been used to address the issues involved in primary library design. A …

This paper describes a program for 3D similarity searching, called CLIP (for Candidate
Ligand Identification Program), that uses the Bron-Kerbosch clique detection algorithm to …