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Pure Appl. Chem.,
Vol. 69, No.5, pp.1137-1152, 1997
Glossary of Terms Used in Computational
(IUPAC Recommendations 1997)
Prepared for publication by H.
van de Waterbeemd, R.E. Carter, G. Grassy, H. Kubinyi, Y.C. Martin,
M.S. Tute, and P. Willett
Abstract: 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 chemists 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 indifferent 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 filed 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
- pdf 963 kB]
World Wide Web version
prepared by H.
van de Waterbeemd
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