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Books > Medicine > Other branches of medicine > Pharmacology
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Chemometrics Applications and Research - QSAR in Medicinal Chemistry (Hardcover)
Loot Price: R3,948
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Chemometrics Applications and Research - QSAR in Medicinal Chemistry (Hardcover)
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This important new book provides innovative material, including
peer-reviewed chapters and survey articles on new applied research
and development, in the scientifically important field of QSAR in
medicinal chemistry. QSAR is a growing field because available
computing power is continuously increasing, QSAR's potential is
enormous, limited only by the quantity and quality of the available
experimental input, which are also continuously improving. The
number of possible structures for the design of new organic
compounds is difficult to imagine, and QSAR helps to predict their
activities even before synthesis. The book provides a wealth of
valuable information and: * Presents an overview of recent
developments in QSAR methodologies along with a brief history of
QSAR * Covers the available web resource tools and in silico
techniques used in virtual screening and drug discovery processes,
compiling an extensive review of web resources in the following
categories: databases related to chemical compounds, drug targets,
and ADME/toxicity prediction; molecular modeling and drug
designing; virtual screening; pharmacophore generation; molecular
descriptor calculation software; software for quantum mechanics;
ligand binding affinities (docking); and software related to
ADME/toxicity prediction * Reviews the rm2 as a more stringent
measure for the assessment of model predictivity compared to
traditional validation metrics, being specifically important since
validation is a crucial step in any QSAR study * Presents linear
model improvement techniques that take into account the
conformation flexibility of the modeled molecules * Summarizes the
building processes of four different pharmacophore models:
common-feature, 3D-QSAR, protein-, and protein-ligand complexes *
Shows the role of different conceptual density functional theory
based chemical reactivity descriptors, such as hardness,
electrophilicity, net electrophilicity, and philicity in the design
of different QSAR/QSPR/QSTR models * Reviews the use of
chemometrics in PPAR research highlighting its substantial
contribution in identifying essential structural characteristics
and understanding the mechanism of action * Presents the structures
and QSARs of antimicrobial and immunosuppressive cyclopeptides,
discussing the balance of antimicrobial and haemolytic activities
for designing new antimicrobial cyclic peptides * Shows the
relationship between DFT global descriptors and experimental
toxicity of a selected group of polychlorinated biphenyls,
exploring the efficacy of three DFT descriptors * Reviews the
applications of Quantitative Structure-Relative Sweetness
Relationships (QSRSR), showing that the last decade was marked by
an increase in the number of studies regarding QSAR applications
for both understanding the sweetness mechanism and synthesizing
novel sweetener compounds for the food additive industry The wide
coverage makes this book an excellent reference for those in
chemistry, pharmacology, and medicine as well as for research
centers, governmental organizations, pharmaceutical companies, and
health and environmental control organizations.
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