вход по аккаунту


Chemoinformatics in Drug Discovery. Methods and Principles in Medicinal Chemistry Vol. 23. Edited by Tudor I

код для вставкиСкачать
Chemoinformatics in Drug
Methods and Principles in Medicinal
Chemistry, Vol. 23.
Edited by Tudor I.
Oprea. Wiley-VCH,
Weinheim 2005.
494 S., hardcover,
157.50 E.—ISBN
The latest volume in the series Methods
and Principles in Medicinal Chemistry is
titled Chemoinformatics in Drug Discovery and is edited by a team led by
Tudor I. Oprea. The book gives an
insight into modern methods of objective-orientated drug design, and consists
of articles written by many well-known
experts in the field of chemoinformatics,
who are drawn from large pharmaceutical companies, service organizations,
and universities. The authors explain
which computer methods are appropriate for different types of problems in the
drug-discovery process, describe the
kind of results that can be achieved,
and discuss typical problems that can
arise in practical situations.
The articles describe how almost
every step in the drug-discovery process—hit identification, lead generation,
lead optimization, candidate-drug selection—can be supported, optimized, and
accelerated by applying a variety of
range from the management of compound data banks to target-oriented
combinatorial syntheses, virtual screening, and the transition from the hit to the
lead structure.
Angew. Chem. Int. Ed. 2005, 44, 7163 – 7164
The book describes many real-life
examples to show, not only from the
viewpoint of software developers, that
computer programs can be used successfully to solve practical problems. The
strategies used in these examples are
applicable to many types of problems
that are often encountered in chemoinformatics.
This very instructive book consists of
four parts that deal with a range of
topics, from virtual screening to identifying hits, generating lead structures, the
use of data banks, and applications in
chemoinformatics. It begins with an
introduction by G. Marshall, in which
he reviews progress on the application
of chemoinformatics to pharmaceutical
research and development during the
last four decades. The first part of the
book then focuses on virtual screening
and the generation of lead structures,
with chapters by T. Oprea, A. R. Leach,
M. Rarey, and D. Horvath on the use of
chemistry, algorithms, and virtual
screening based on pharmacophores.
The second part of the book deals
with the use of in silico technologies for
identifying hits and generating lead
structures. I. McFadyen, C. L. Cavallaro,
C. M. W. Ho, and other authors describe
methods for improving the quality and
diversity of hits obtained by highthroughput techniques, and discuss how
it is possible to progress from quantity to
quality. Useful methods for the optimization of lead structures are described.
In the third part, D. Weiniger, J.
Sadowski, and others discuss data collection and data mining in data banks.
Several compound libraries, such as
WOMBAT and Cabinet, are described,
and various aspects of the topic are
discussed, including modifications of
structures and the rational design of
combinatorial libraries. The fourth and
longest part of the book is devoted to
special applications and to examples. A
number of authors, including K. H. Baringhaus, G. M. Maggiora, R. A. Goodnow, A. Tropsha, and D. J. Abraham,
describe strategies for the optimization
of lead structures, library design, drug
discovery, and applications in database
The volume is a valuable source of
information for readers engaged in all
areas of pharmaceutical research and
development and medicinal chemistry.
Thomas Engel
Cologne (Germany)
DOI: 10.1002/anie.200585342
Molecular Orbitals of Transition
Metal Complexes
By Yves Jean. Oxford
University Press,
Oxford 2005.
275 S., hardcover,
39.95 £.—ISBN
New molecules have enticed, and still
entice, theoreticians to perform calculations, while calculations on as yet
unknown molecules encourage experimentalists to make new compounds.
Thus, molecular orbital theory builds a
bridge between different subdisciplines
of chemistry, and today every contemporary course in inorganic and organometallic chemistry contains some reference to MO theory. Nowadays, most
inorganic and organometallic textbooks
include short passages on MO theory,
but mostly without giving appropriate
attention to the basics.
This is where the book by Yves Jean,
who is a professor at the Universit3
Paris-Sud (Orsay, France) and a
researcher at the 7cole Polytechnique
(Palaiseau, France), comes in. The book
starts with the most elementary ideas of
molecular orbital theory and leads the
reader progressively to an understanding of the electronic structure, geometry,
and—in some cases—conformation and
reactivity of transition-metal complexes.
The qualitative orbital approach, based
on simple notions such as symmetry,
overlap, and electronegativity, is the
focus of the presentation, and a substantial part of the book is associated
with the mechanics of the assembly of
molecular orbital diagrams. Each of the
six chapters contains several exercises,
5 2005 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
Без категории
Размер файла
172 Кб
chemistry, discovery, drug, medicina, chemoinformatics, method, edited, tudor, vol, principles
Пожаловаться на содержимое документа