1995

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The QSAR and Modelling Society Newsletter, Issue N°6, November 1995

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Editorial

A Welcome by the New Chair

The International QSAR Society was founded in 1989, at a QSAR Gordon Conference. The first chair, from 1990 - 1995 was Phil Magee, his officers were Marvin Charton (advisor to the chair), John Block (secretary/editor), and James King (Treasurer). Within the past 6 years, the Society grew to a lively organisation of about 370 members.
In summer 1995, the members of the Society elected me as the chair for the years 1996 - 2000. The new officers are Yvonne C. Martin (advisor to the Chair), Han van de Waterbeemd (secretary and Newsletter editor), and James King (treasurer). At the 1995 QSAR Gordon Conference in Tilton, U.S.A., the Board and the Society members decided to change the title of the Society to
The QSAR and Modelling Society
to consider the fact that nowadays classical QSAR, multivariate statistical modelling, molecular modelling, and computer-aided drug design overlap to a significant extent. Thus, all scientists who investigate quantitative structure-activity relationships in medicinal, agricultural, or environmental chemistry, by any one of these methods, are encouraged and invited to join our Society.

Hugo Kubinyi

 

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The QSAR and Modelling Society on the Web

We are proud to announce that our Society has its own pages in the World-Wide Web (http://www.pharma.ethz.ch/qsar). At this place we would like to thank Prof. Gerd Folkers and Dr. Didier Rognan for their help in setting up these pages and maintaining them.

Han van de Waterbeemd

 

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History of the International QSAR Society

In 1989 at the Gordon Conference in Tilton, New Hampshire, USA, four Americans met under the trees to discuss the possibility of an International QSAR Society. Some of the driving force for the idea came from a recent threat in 1987 of the loss of our Gordon Conference. Other concerns related to the isolation of many members working in this rarified field. In fact, all four of the founders were, and still are, working under isolating conditions without the support of many close colleagues. A year later in 1990, the plan was set in motion and each of the founders accepted the responsibility to chair (Phil Magee), advise the chair (Marvin Charton), edit the Newsletter and function as secretary (John Block), and to handle the financial and membership problems (Jim King). Corwin Hansch was selected as honorary chairman for his role in founding and massively contributing to the modern field of QSAR. As volunteers, we did the best we could to fit our talents to the various tasks required. Moving quickly with the aid of attendance lists at recent Gordon Conferences, European QSAR Symposia and a recent European Conference on Environmental Toxicology, we solicited membership from a very broad range of interests in medicine, agriculture and toxicology. The response was excellent and today we number approximately 370 members world-wide. We also moved quickly to establish an international board that represented the major regions of QSAR research. The function of the board is to approve or reject ideas for protocols presented by the officers who may not act without board approval. We installed this system to prevent anyone from making unilateral decisions affecting everyone else. Other actions included the adoption of Quantitative Structure-Activity Relationships as our official journal that the Society would support and promote. The editors, Joachim Seydel and Ferenc Darvas, were among the earliest supporters of the Society and both are now members of the international board. In the spirit of reciprocity, we negotiated a substantially reduced subscription fee for members of the Society. Our Newsletter was originally formatted as a vehicle for communication, advertisement and the publication of small papers and important new ideas. The early issues contained papers submitted by the officers, but the intent was the solicitation from the membership and recent issues have reflected this trend. We expect the Newsletter to evolve substantially under successive new leadership. In order to maintain close contact with the International Group for Correlation Analysis in Chemistry, where many of our members are also involved, we negotiated an arrangement of complimentary membership for the secretaries of each group. Each Society now publishes news originating from the other. Perhaps the most important accomplishment in our first five years was the development of a colleague directory containing exact mailing addresses, phone/FAX and e-mail addresses of each member. This provides our isolated members and everyone else with instant access to a world-wide network of colleagues and consultants. As e-mail grows in scope, we expect this to be one of the most attractive features for every member. In 1994, we devised and submitted a protocol to the board for election of new officers by the membership. A ballot was designed and distributed by a general mailing and four candidates were honored by an internal vote of the Society board members (John Dearden, Hugo Kubinyi, Joachim Seydel and Han van de Waterbeemd). This was truly a choice by peers as they were not permitted to vote for themselves. Election proceedings were timed to allow presentation of the new chair-elect at the 1995 Gordon Conference and this was successfully concluded. While the current officers remain installed until the end of 1995, this procedure gives the new officers a running start in developing their programs. The wisdom of this overlap procedure is clearly evident in the rapid development of the exceptional Internet WWW site. The founders wish the new officers the best of success and look forward to a future of greater Society strength and influence.

Phil Magee

 

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A hearty thank you

The new officers would like to thank the retired officers

            John Block,
            Marvin Charton, and the former chair,
            Phil Magee

for their activities in the past years. It was a difficult job to start from scratch and to bring life and spirit into the new Society. We would also like to thank the other colleagues, who were candidates in the election of the new chair, John Dearden and Joe Seydel.

 

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Election of new members of the board

After retirement, the former officers John Block and Phil Magee enter the Board. The new officers Hugo Kubinyi, Yvonne Martin and Han van de Waterbeemd leave the Board. In addition, Chiyozo Takayama and Peter Moser left the Board. The officers and the other Board members would like to thank these two colleagues very much for their contributions during the first six years of the Society.

Thus, we have to replace three members. Candidates for members of the Board are (in alphabetical order):

             Antonia do Amaral, Brazil
             Sergio Clementi, Italy
             Mark Cronin, UK
             James Devillers, France
             Jean-Luc Fauchère, France
             Peter Goodford, UK
             Lowell Hall, USA
             Akiko Itai, Japan
             Bernard Testa, Switzerland

Your vote should include up to three of these names. Please, do not write numbers to the names. Even if you vote only one person, your vote counts only once. Without generating bias, we would appreciate if you could consider persons from different geographic areas, not only from your home country. Thank you. Please, send your vote, either by mail, fax or e-mail till January 31, 1996, latest, to:

Hugo Kubinyi
Drug Design, ZHB/W - A 30
BASF AG
D-67056 Ludwigshafen
Germany
Phone +49-621-60-42115
FAX +49-621-60-20914
e-mail kubinyi@zhv.basf-ag.de

Please, add your name to your vote or, if you want to send it anonymously, at the outside of your mail. Although your vote will be kept strictly confidential, we need to check that you are a member of the Society

 

 

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PAYMENT OF MEMBERSHIP FEES - A DUTY FOR (ALMOST) ALL MEMBERS

In the last years, many members used their chance to pay the membership fees at the biennial QSAR Gordon Conferences. In addition, we will offer the opportunity to pay at the European QSAR Symposia. If you cannot attend these meetings, we would appreciate if you could send every year, in its first quarter, a 10$-cheque, payable to a US bank, in US-$, to our treasurer,



            James King
            P.O. Box 116
            Balsam, NC 28707-0116
            USA

We understand that for some of you this may be difficult. As possible alternatives we propose
a) to pay 30 US-$, for three years. This reduces the relative amount of expenses.
b) to send a 10 US-$ note by normal mail to James King - at your personal risk.
c) to select a person in your country who cashes the membership fees for all of you and sends the total amount to James King. Toshio Fujita does this already for Japan.

Other modes of payment are so expensive that the larger amount of your fee might be wasted for the bank and exchange charges.
Unfortunately, in the past, a larger number of members did NOT pay their membership fees. As a member, you have the right to expect a return of investment from your membership fee. The activities of the Society will significantly increase from 1996 on, with regular Newsletters and other important information. We have some plans for other activities. To realize and to finance these plans, we need your membership fees.

We also would like to mention that one member paid his fees till 2001. This is the good example!

If you REALLY feel unable to pay your membership fee, e.g. because you live in an under-developed country, or you are a student from such a country, you may apply for a free membership. The Society will be generous in this respect.

However, from April 1, 1996, on we will erase names of persons, neither being ready to apply for a free membership nor being willing to pay their fees, from the list of members. In many cases we still expect your 1995 membership fee! We will not ask for the fees for 1994, ... , and before.

Memberships can even be won! Indeed, the first prize at the Second Biannual QSAR Gordon Conference Golf Tournament was better than the three hundred thousand dollars given to the professional golfers, namely a one year membership in the The QSAR and Modelling Society was awarded to all eight winners of the two teams:

1) Richard Cramer, Vijay Gombar, Osman Guner, Andy Rusinko (captain)
2) Michael Lajiness, Paul Nederkoorn, Chris Waller, and Nancy Abraham (captain).

 

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IMPORTANT

In the future we would like to send the Newsletter only to members who don’t have access to the World-Wide Web. Please notify us if you do not need the printed version. Your positive reply will help us to spend the mailing expenses for better purposes.

 

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Membership Directory

We plan to publish the names of the members of our Society in the Internet, in order to stimulate contacts between members and to the scientific community. It is most important for us to know whether you
a) agree with this plan or whether you
b) disagree and do not want your name to be included.

IMPORTANT: If we do not receive your veto, we will include your name in the public list. If most members agree, we can later consider to include also addresses, fax and/or e-mail addresses of the members. If a larger part of the members disagrees, we will not publish any names in the WWW.

Effective November 1, 1995, we now have ca 350 members.

The fully updated directory is enclosed for corrections.

 

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Contributions to the Newsletter

All members are invited to contribute to the content of our Newsletter. This Newsletter shall not be a one-man show, it gains from your experience. Our publishing policy will not allow us to accept scientific contributions which better should be sent to a reviewed journal. However, tips and tricks, key references, conferences, books, shareware, even the announcement of new commerical software, are welcome. We depend on your active participation!

Please send your comments and contributions to

Han van de Waterbeemd
c/o F. Hoffmann-La Roche Ltd.
PRPC, 65/314
CH-4002 Basel, Switzerland
FAX +41-61-688 1075
E-MAIL johannes.van_de_waterbeemd@roche.com

 

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The Journal QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS

This VCH journal is considered to be the "home" journal of THE QSAR AND MODELLING SOCIETY. From this year on, 6 issues instead of 4 issues will be printed, which should increase the attractivity of the journal and further reduce the time for printing an article. Please consider to send manuscripts of your scientific work to this journal.

The 1996 prices for personal copies of this journal are (only for members of THE QSAR AND MODELLING SOCIETY):

            DM 180.-- within Germany,
            DM 198.-- foreign countries, or
            DM 220.-- or 149.-- US-$ foreign countries, by airmail.

To place your order, send your mail to:

            VCH Verlagsgesellschaft mbH
            Journals Marketing
            P.O. Box 10 11 61
            D-69451 Weinheim
            Germany

and identify yourself as a member of our Society. We would very much appreciate if you could support the future of this Journal also by subscribing to it.

Quantitative Structure-Activity Relationships, future articles:

 
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Volume 14, Issue No. 5 (1995)

 
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Wolfgang Brandt, Carmen Mestrani-Klaus, Heiko Schinke, Klaus Neubert and Alfred Barth: The 'mu' Opioid Receptor Bindung Pharmacophore Conformations of Ornithine Containing Cyclic 'beta'-Casomorphine Analogues and Related Peptides

 

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Mark T. D. Cronin and John C. Dearden: QSAR Study of the Toxicity of Nitrobenzenes to Tetrahymena pyriformis

 

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Oleg A. Raevsky, Klaus-Juergen Schaper and Joachim K. Seydel:H-Bond Contribution to Octanol-Water Partition Coefficients of Polar Compounds

 

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Saya K. Gupta, Veena Mulchandani, Subharanjan Das, Arun Subbiah, Narshima Reddy and Jyoti Sinha: A Quantitative Structure-Activity Relationship Study on Some Cholecystokinin Antagonists

 

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Simona Timofei, Ludovic Kurunczi, Walter Schmidt, Walter M. F. Fabian and Zeno Simon: Structure-Affinity Binding Relationships by Principle-Component-Regression Analysis of Anthraquinone Dyes

 

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Volume 14, Issue No. 6 (1995)

 
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Mark T. D. Cronin and John C. Dearden: QSAR in Toxicology. Prediction of Non-lethal Mammalian Toxicological Endpoints and Expert Systems for Prediction

 

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John D. Holiday, Sonia S. Ranade and Peter Willett: A Fast Algorithm for Selecting Sets of Dissimilar Molecules from Large Chemical Databases

 

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Antti Poso, Risto Juvonen and Jukka Gynther: Comparative Molecular Field Analysis of Compounds with CYP2A5 Binding Affinity

 

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Vu Nguyen-Cong and Bernd Rode: Application of Alternating Conditional Expectations Method to Quantitative Electronic Structure-Activity Relationships (QESR)

 

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Ester Forgaes and Tibor Cserhati: Structural Requirements of the Binding of Nonionic Surfactants to Sodium Dodecylsulfate

 

 

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Volume 15, Issue No. 1 (1995)

 
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Frank R. Burden: Using Artificial Neural Networks to Predict Biological Activity from Simple Molecular Structure Considerations

 

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Johan Nouven and Bjorn Hansen: Correlation Analysis between Water Solubility, Octanol-Water Partition Coefficient and Melting Point Based on Clustering

 

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Wayne E. Steinmetz:A CoMFA Model of Steric and Electronic Effects of Phosphorous Ligands

 

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Sorel Muresan, Traian Sulea, Dan Ciubotariu, Ludovic Kurunczi and Zeno Simon: Van der Waals Intersection Envelope Volumes as a Possible Basis for Steric Interactions in CoMFA

 

 

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WWW

The World-Wide Web contains much information relevant to our field. We will try to build a collection of useful addresses and make these available through this Newsletter and in ...WWW! Do you have something we missed, please let me know.

If you have personal www pages somewhere, let us know, so that we can set a pointer from your name in the Society Members list to these pages (email to: didier@pharma.ethz.ch)

Societies
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http://www.pharma.ethz.ch/qsar: The QSAR and Modelling Society

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http://www.acs.org: American Chemical Society

Meetings

 
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http://www.unil.ch/pharm/qsar: Information on the 11th European QSAR Symposium, September 1-6, 1996.

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http://hackberry.chem.niu.edu: Northern Illinois University chemistry www site:
Information on www conferences, chemists’ email addresses, Gordon Confferences, chemistry software databases.

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http://hackberry.chem.niu.edu/ : ECCC2/ECCCintro.html
Information on the 2nd Electronic computational chemistry conference.

Software vendors

 
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http://www.biobyte.com/~clogp/: Biobyte

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http://www.msi.com: Biosym-MSI

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http://www.daylight.com: Daylight CIS

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http://www.mdli.com/: MDL

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http://www.oxmol.co.uk/: OML

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http://www.sgi.com: Silicon Graphics

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http://www.synopsis.co.uk/: Synopsis software and databases (protecting groups, biocatalysis)

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http://www.webcom.com/~tripos2: Tripos

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http://wavefun.com: Wavefunction

Journals

http://deriocl.organik.uni-erlangen.de/info/jmolmod/jmolinfo.html: Journal of Molecular Graphics

Interesting papers related to the Web

 
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S.M. Bachrach, Chemistry on the Internet: The Northern Illinois University Chemistry www/gopher site, Trends Anal.Chem. 14 (1995) 182-186.

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J. Krieger, The revolution comes to the chemical community, C&EN, March 27 (1995) 22-41.

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J.H. Krieger, D.L. Illman, Internet offers alternative ways for chemists to hold conferences. Computational chemistry, chemometrics conferences show potential of Internet as a promising medium for exchanging information, C&EN, Dec 12 (1994) 29-40.

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B.R. Schatz, J.B. Hardin, NCSA Mosaic and the World Wide Web: global hypermedia protocols for the Internet, Science 265 (1994) 895-901.

 

Maintaining WWW pages and sending around the Newsletter costs money. Therefore, please pay the membership fee!

 

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Meetings and Courses

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1996
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Drug Design and Lead Optimization, June 3-7, 1996, Noordwijkerhout, The Netherlands.
Information: LACDR secretariat, F. Velthorst, Fax +31-71-527 4277, velthors@lacdr.leidenuniv.nl.

 

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7th International Workshop on QSARs in Environmental Sciences, Elsinore (= Helsingfors), Denmark, June 24 - 28, 1996.
For more information write to:
Dr. Fei Chen Fredenslund
National Environmental Institute
P.O. Box 358
Frederiksborgvej 399
DK-4000 Roskilde
Denmark
FAX +45-46-30 11 14

 

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11th European Symposium on Quantitative Structure-Activity Relationships: Computer-Assisted Lead Finding and Optimization, September 1-6, 1996, Lausanne, Switzerland.
Information: Dr. Han van de Waterbeemd (johannes.van_de_waterbeemd@roche.com)

 

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XIVth International Symposium on Medicinal Chemistry Maastricht Exhibition and Congress Centre (MECC) Maastricht, The Netherlands, September 8 - 12, 1996
For more information write to:
Secretariat XIVth International Symposium on Medicinal Chemistry
Van Namen & Westerlaken Congress Organization Services P.O. Box 1558
NL-6501 BN Nijmegen
The Netherlands
Phone +31-24-323 4471
FAX +31-24-360 1159
(the first circular has already been distributed, the second circular will be sent out in January 1996)

 

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Second Swiss Course on Medicinal Chemistry, October 6-11, 1996.
Information: Prof. G. Folkers (folkers@pharma.ethz.ch)

 

 

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1997
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Gordon Research Conference on Quantitative Structure-Activity Relationships (1997).
Programme-chair: Dr. G. Maggiora (gmmaggio@pwinet.upj.com).

 

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Books

 
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van de Waterbeemd, ed., Structure-Property Correlations in Drug Research, Landes, Austin (1996).

 

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Pliska, B. Testa and H. van de Waterbeemd, eds., Lipophilicity in Drug Research and Toxicology, Vol. 4 in Methods and Principles in Medicinal Chemistry, VCH, Weinheim (1996)

 

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Wermuth, ed., Medicinal Chemistry in Practice, Academic Press, London (1996)

 

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Sanz, QSAR and Molecular Modeling 94, Prous, Barcelona (1995?)

 

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Hansch and A. Leo, Exploring QSAR, ACS, Washington (1995)

 

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van de Waterbeemd, ed., Chemometric Methods in Molecular Design, Vol. 2 in Methods and Principles in Medicinal Chemistry, VCH, Weinheim (1995)

 

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Lipkowitz and D.B. Boyd, eds., Reviews in Computational Chemistry, vol. 6, VCH, New York (1995)

 

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Dean, ed., Molecular Similarity in Drug Design, Blackie Academic, London (1995)

 

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ACS Symposium Series No. 589, Computer-Aided Molecular Design (1995)

 

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van de Waterbeemd, ed., Advanced Computer-Assisted Techniques in Drug Discovery, Vol. 3 in Methods and Principles in Medicinal Chemistry, VCH, Weinheim (1994)

 

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Vinter and M. Gardner, eds., Molecular Modelling and Drug Design, Macmillan, London (1994)

 

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Kubinyi, ed., 3D QSAR in Drug Design, Escom, Leiden (1993)

 

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Kubinyi, QSAR: Hansch Analysis and Related Approaches, Vol. 1 in Methods and Principles in Medicinal Chemistry, VCH, Weinheim (1993)

 

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Rekker and R. Mannhold, Calculation of Drug Lipophilicity, VCH, Weinheim (1992)

 

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Johnson and G.M. Maggiora, eds., Concepts and Applications of Molecular Similarity, John Wiley, New York (1990)

 

 

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Software Vendors

 

Biosym and MSI merged in August 1995.
Oxford Molecular acquired Cache.

 

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IUPAC Working Parties

A number of working parties of various of IUPAC is presently working on Glossaries of terms relevant to our Society. We will report on details when these glossaries become available. Here is an overview of relevant projects:

 
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Glossary of Terms in Computational Drug Design
(chairman: Dr. H. van de Waterbeemd)

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Glossary of Terms used in Medicinal Chemistry
(chairman: Prof. C.G. Wermuth)

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Glossary of Terms in Theoretical Organic Chemistry
(chairman: Prof. I.M. Mills)

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Acronyms used in Theoretical Chemistry
(Physical Chemistry Division, Prof. R.D. Brown)

 Last Updated: March 15, 2001

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