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 …

In drug design, often enough, no structural information on a particular receptor protein is
available. However, frequently a considerable number of different ligands is known together …

This paper reviews the use of similarity searching in chemical databases. It begins by
introducing the concept of similarity searching, differentiating it from the more common …

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

Progress in medicinal chemistry and in drug design depends on our ability to understand the
interactions of drugs with their biological targets. Classical QSAR studies describe biological …

Bioisosteric replacement and scaffold hopping are twin methods used in drug design to
improve the synthetic accessibility, potency and drug like properties of a compound and to …

ShaEP is a tool for rigid-body superimposition and similarity evaluation of ligand-sized
molecules. Molecular overlay methods traditionally work on either substructures, molecular …

If no structural information about a particular target protein is available, methods of rational
drug design try to superimpose putative ligands with a given reference, eg, an endogenous …

The superposition of small molecules is a standard technique in molecular modeling and for
some more advanced in silico applications of drug discovery a critical prerequisite. The aims …

Genetic and Evolutionary Algorithms Page 1 CGA04- Genetic and Evolutionary Algorithms
Gareth Jones University of Sheffield, UK 1 Introduction 2 Evolutionary Algorithms 3 Applications …