The process for drug discovery and development is challenging, time consuming and
expensive. Computer-aided drug discovery (CADD) tools can act as a virtual shortcut …

Computer-aided drug discovery/design methods have played a major role in the
development of therapeutically important small molecules for over three decades. These …

The reproducibility of experiments has been a long standing impediment for further scientific
progress. Computational methods have been instrumental in drug discovery efforts owing to …

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

This paper summarizes recent work at the University of Sheffield on virtual screening
methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a …

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

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 …

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

Nonnucleoside reverse transcriptase inhibitors (NNRTIs) nowadays represent very potent
and most promising anti‐AIDS agents that specifically target the HIV‐1 reverse transcriptase …

Drug discovery is a highly complex and costly process, which demands integrated efforts in
several relevant aspects involving innovation, knowledge, information, technologies …