Glossary of terms used in computational drug design

Computational drug design is a rapidly growing field which is now a very important component in the discipline of medicinal chemistry. At the same time many medicinal chemistry lack significant formal training in this field and may not have a clear understanding of some of the terminology used but need to grasp concepts, follow research results, define problems for, and utilize findings of, computational drug design. In this context the IUPAC Medicinal Chemistry Section Committee felt it would be useful to develop a glossary of terms used in computational drug design for easy reference purposes. Also there is the possibility that in different countries certain terms may not have the same meaning and in such a case there would be value in trying to establish an international definition standard. Accordingly a Working Party of seven experts in the field was assembled who constructed a glossary of some 100 terms. Concise but sufficiently explanatory definitions have been formulated based on a variety of literature sources and selected key references provided.