The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

The term pharmacophore has been used in medicinal chemistry for many years. The official
1998 IUPAC definition1 is as follows:“A pharmacophore is the ensemble of steric and …

Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for
molecular characterization. Historically, topological fingerprints were developed for …

From the historically grown archive of protein− ligand complexes in the Protein Data Bank
small organic ligands are extracted and interpreted in terms of their chemical characteristics …

We introduce PHASE, a highly flexible system for common pharmacophore identification
and assessment, 3D QSAR model development, and 3D database creation and searching …

Virtual screening is a widely used strategy in modern drug discovery and 2D fingerprint
similarity is an important tool that has been successfully applied to retrieve active …

Chemoinformatics draws upon techniques from many disciplines including computer
science, mathematics, computational chemistry and data visualisation to tackle these …

A systematic virtual screening study on 11 pharmaceutically relevant targets has been
conducted to investigate the interrelation between 8 two-dimensional (2D) fingerprinting …

Three-dimensional (3D) pharmacophore modeling is a technique for describing the
interaction of a small molecule ligand with a macromolecular target. Since chemical features …

A new algorithm for identifying three-dimensional configurations of chemical features
common to a set of molecules is described. The algorithm scores each configuration based …