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INTERNATIONAL UNION OF PURE AND APPLIED CHEMISTRY

Chemistry and Human Health Division Medicinal Chemistry Section

Glossary of Terms used in Computational Drug Design

(IUPAC recommendations 1997)

prepared for publication by

H. van de Waterbeemd1 (chairman), R.E. Carter2, G. Grassy3, H. Kubinyi4, Y.C. Martin5, M.S. Tute6, P. Willett7

1 F. Hoffmann-La Roche Ltd., Pharma Research New Technologies, CH-4070 Basel, Switzerland
2 Astra Hässle AB, Computational Chemistry, S-43183 Mölndal, Sweden
3 Centre de Biochimie Structurale, Faculté de Pharmacie, F-34060 Montpellier, France
4 BASF AG, ZHB/W A30, D-67056 Ludwigshafen, Germany
5 Abbott Laboratories, Computer-Assisted Molecular Design, Abbott Park IL 60064-3500, USA
6 University of Canterbury, Kent CT2 7NH, UK
7 University of Sheffield, Department of Information Studies, Sheffield S10 2TN, UK

 

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Membership of the Section during the period (1992-1995) when this report was prepared was as follows:

President: J.G. Topliss (USA); Vice-president: N. Koga (Japan); Past-president: C.G. Wermuth (France); Secretary: W.D. Busse (Germany); Titular members: C.R. Ganellin (UK); L.A. Mitscher (USA); Co-opted members: P. Anderson (USA); P.R. Andrews (Australia); W.A. Denny (New Zealand); W. Granik (Russia); Y. Guindon (Canada); C.A.G. Haasnoot (The Netherlands); J. Ide (Japan); R. Imhof (Switzerland); P. Lindberg (Sweden); G. Tarzia (Italy); R.S. Xu (China); National representatives: O.A.M. Stoppani (Argentina); E.J. Barreiro (Brazil); A. Again (Bulgaria); J. Krepelka (Czechoslovakia); E.K. Pohjala (Finland); A. Monge Vega (Spain).

Republication or reproduction of this report or ots storage and/or dissimination by electronic means is permitted without the need for formal IUPAC permission on condition that an acknowledgement, with full reference to the source along with the use of the copyright symbol ©, the name IUPAC and the year of publication are prominently visible. Publication of a translation into another language is subject to the additional condition of prior approval from the relevant IUPAC National Adhering Organization.

 

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contributors: C.A.G. Haasnoot8, L.B. Kier9, K. Müller1, S.V. Rose10, J. Weber11, K.S. Wibley12, S. Wold13

8 Diosynth BV, PO box 20, NL-5340 BH Oss, The Netherlands
9 Virginia Commonwealth University, Department of Medicinal Chemistry, Richmond, USA
10 BioFocus Molecular, Central Avenue, Chatham Maritime, Chatham ME4 4TB, UK
11 Université de Genève, Departement de Chimie Physique, CH-1211 Genève 4, Switzerland
12 University College London, Department of Chemistry, London WC1H 0AJ, UK
13 University of Umea, Department of Organic Chemistry, Research Group for Chemometrics, S-90187 Umea, Sweden

reviewers: D.B. Boyd14, D.E. Clark15, Chr. de Haën16, N.D. Heindel17, P. Kratochvíl18, B. Kutscher19, R.A. Lewis20, M. Mabilia21, W.V. Metanomski22, E.E. Polymeropoulos19, J.P. Tollenaere23, M.D. Turnbull24, W.E. van der Linden25, E.J. Van Lenten26

14 Indiana University-Purdue University at Indianapolis, Department of Chemistry, 402 North Blackford Street, Indianapolis, Indiana 46202-3274, USA.
15 Proteus Molecular Design Ltd., Proteus House, Lyme Green Business Park, Macclesfield, Cheshire SK11 0JL, UK.
16 Bracco spa, Via Egidio Folli 50, I-20134 Milano, Italy.
17 Lehigh University, Department of Chemistry, Bethlehem, Pennsylvania 18015-3172, USA.
18 Academy of Sciences of the Czech Republic, Institute of Macromolecular Chemistry, CZ-16206 Prague 6, Czech Republic. 19 Asta Medica AG, Weismüllerstrasse 45, D-60314 Frankfurt am Main, Germany
20 Rhône-Poulenc Rorer, Dagenham Research Centre, Rainham Road South, Dagenham, Essex RM10 7XS, UK
21 Via Salvemini 9, I-36100 Vicenza, Italy
22 CAS, P.O.Box 3012, Columbus, Ohio 4310-0012, USA
23 Janssen Research Foundation, Turnhoutseweg 30, B-2340 Beerse, Belgium
24 Zeneca Agrochemicals, Jealott’s Hill Research Station, Bracknell, Berkshire RG42 6EZ, UK
25 University of Twente, The Netherlands
26 American Chemical Society Committe on Nomenclature, National Library of Medicine, Index Section Biobliographic Services, 1105 Cedrus Way, Rockville, MD 20854, USA

Last Updated: March 15, 2001

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