Chemical Information Bulletin, Volume 43, Number 2, Summer 1991 Page: 43
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11:10 AM
15. INTERNATIONAL JOINT VENTURES: EXPLORING
THE POSSIBILITIES. Ronald G.
Dunn, Maxwell/Macmillan, 8000 Westpark
Dr., McLean, VA 22102.
Joint ventures between organizations in different
parts of the world represent one potential
means of improving the flow of information
across borders. This presentation will discuss
the experience of Maxwell Communication Corporation
(MCC) in pursuing joint ventures between
MCC companies in the U.S. and
organizations in Europe. The speaker will discuss
the opportunities and challenges associated
with such undertakings.
2:10 PM
16. INVENTON: A SYSTEM TO INVENT CHEMICAL
STRUCTURES. W. Todd Wipke, Michael
C. Pitman, Ryan T. Koehler, Brett S.
Kislin, Gary D. Anderson, Department of
Chemistry, University of California, Santa
Cruz, CA 95064.
Invention of chemical structures has been to
this point, exclusively the domain of the chemist.
Computer-assisted molecular modeling is
now a key component in molecule designing by
many chemists, but the idea generation still
rests with the chemist. Three-dimensional
searching over a data base of 3-D geometries,
as exemplified by MACCS-3D [1] and ALADDIN
[2], is one of the latest approaches to obtaining
new ideas for particular arrangements of ligands
on existing skeletons. Our work on INVENTON,
is aimed at a general yet practical approach to
automating the inventing of new chemical structures
to fit specific criteria. Progress toward
this goal will be described. [1] Wipke, W. T.
"Three-Dimensional Substructure Search." National
ACS Meeting, Washington, D.C. 29 August
1983. [2] Martin, Y. C. "Computer Design of Potentially
Bioactive Molecules by Geometric
Searching with ALADDIN." Tetrahedron Comput.
Methodol., 1990, 3, 15-25.
2:55 PM
17. AUTOMATED LEARNING IN CONFORMATIONAL
ANALYSIS - WIZARD III. Daniel P.
Dolata, P. J. Walters, Department of Chemistry,
University of Arizona, Tucson, AZ
85721.
WIZARD is a logic based program which utilized theorem proving techniques to search the
conformational space of a molecule. WIZARD'sinferences are based on conformational and
structural axioms. The axioms were provided
by the programmers in WIZARD I and II. WIZARD-III
is designed to utilize these "provided"
axioms and to learn new axioms in several fashions;
by generalization from examples and eventually
by self directed exploration. The first
technique has been shown to increase the
speed of WIZARD by up to 20-fold, and has "rediscovered"
some commonly accepted principles
of conformational analysis such as axial vs.
equitorial cyclohexyl substituents and co-rotation
in hindered systems.
3:40 PM
18. AN AUTOMATIC METHOD FOR THE
ALIGNMENT OF MOLECULAR STRUCTURES:
OPTIMIZING THE OVERLAP OF
ATOM BASED PROPERTIES, IN PARTICULAR
THE STERIC AND ELECTROSTATIC
FEATURES. Graham M. Smith and Simon
K. Kearsley, Merck Sharp & Dohme Research
Laboratories, West Point, PA and
Rahway, NJ.
A method has been developed which will optimize
the superposition alignment of two 3-dimensional
structures using any set of atom
based properties as factors. By default the steric
and electrostatic features between the structures
are aligned. This method will perform the
alignment many times using randomly generated
starting configurations and keep only the best
unique results based on the minimization of a
carefully crafted alignment function. The known
experimental alignments of methotrexate and
dihydrofolic acid are used to gauge the limitations
of the method and clarify the function of
the program. The structures of the neurotoxins,
saxitoxin and tetrodotoxin, illustrate the
program's predictive use.
4:20 PM
19. PHARMACOPHORE EXPLORATION. Matt
Hahn, Molecular Simulations, Inc., 796 N.
Pastoria Avenue, Sunnyvale, CA 94086.
New computer-aided molecular design (CAMD)
approaches to pharmacophore exploration are
discussed. The tools of molecular modeling
chemical information, and graphics visualization
can be integrated to provide a powerful environment
for pharmacophore hypothesis and testing.Examples of current methodologies and techniques
are illustrated.CHEMICAL INFORMATION BULLETIN 43
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American Chemical Society. Division of Chemical Information. Chemical Information Bulletin, Volume 43, Number 2, Summer 1991, periodical, Summer 1991; Philadelphia, Pennsylvania. (https://digital.library.unt.edu/ark:/67531/metadc5653/m1/45/: accessed March 28, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .