Sign-In
Cart
Chemometrics Applications and Research: QSAR in Medicinal Chemistry
Paperback
ISBN13: 9781774633878
Publisher: Apple Academic Press
Published: Mar 31 2021
Pages: 458
Weight: 1.41
Height: 0.93 Width: 6.14 Depth: 9.21
Language: English
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.
Also in
Chemistry
Everything Is Tuberculosis: The History and Persistence of Our Deadliest Infection
Green, John
Hardcover
The Age of Alchemy: The Secret History of Chemistry from Ancient Magic to Modern Science
Chapman, Kit
Hardcover
The Iceman Inheritance: Prehistoric Sources of Western Man's Racism, Sexism and Aggression
Bradley, Michael
Paperback
Princeton Review AP Chemistry Premium Prep, 28th Edition: 7 Practice Tests + Digital Practice Online + Content Review
The Princeton Review
Paperback
AP Chemistry Premium, 2027: Prep Book with 6 Practice Tests + Comprehensive Review + Online Practice
Jespersen, Neil D., PH. D.
Kerrigan, Pamela, PH. D.
Paperback
5 Steps to a 5: AP Chemistry 2027: Practice AP Tests + AP Content Review + Digital Exams
Moore, John T.
Paperback
Liquid Rules: The Delightful and Dangerous Substances That Flow Through Our Lives
Miodownik, Mark
Paperback
BioGeometry Signatures: Harmonizing the Body's Subtle Energy Exchange with the Environment
Karim Dr Sc, Ibrahim
Paperback
The Flavor Matrix: The Art and Science of Pairing Common Ingredients to Create Extraordinary Dishes
Briscione, James
Parkhurst, Brooke
Hardcover
Herbal Pharmacy: The Science and Magic of Preparing and Administering Plant Medicine
Bancroft, Betzy
Paperback
Stuff Matters: Exploring the Marvelous Materials That Shape Our Man-Made World
Miodownik, Mark
Paperback
Liquid Soapmaking: Tips, Techniques and Recipes for Creating All Manner of Liquid and Soft Soap Naturally!
Thompson, Jackie
Paperback
Periodic Tales: A Cultural History of the Elements, from Arsenic to Zinc
Aldersey-Williams, Hugh
Paperback
The Color of North: The Molecular Language of Proteins and the Future of Life
Rizk, Shahir S.
Fink, Maggie M.
Hardcover
Science and Cooking: Physics Meets Food, from Homemade to Haute Cuisine
Sörensen, Pia
Weitz, David
Brenner, Michael
Hardcover
The One Thing You Need to Know: The Simple Way to Understand the Most Important Ideas in Science
Chown, Marcus
Paperback
Sciencia: Mathematics, Physics, Chemistry, Biology, and Astronomy for All
Tweed, Matt
Watkins, Matthew
Betts, Moff
Hardcover
Reactions: An Illustrated Exploration of Elements, Molecules, and Change in the Universe
Gray, Theodore
Paperback
Elements: A Visual Exploration of Every Known Atom in the Universe, Book 1 of 3
Gray, Theodore
Hardcover
Schaum's Outline of College Chemistry: 1,340 Solved Problems + 23 Videos
Krieger, Peter
Epstein, Lawrence M.
Rosenberg, Jerome
Paperback
The Telomere Effect: A Revolutionary Approach to Living Younger, Healthier, Longer
Blackburn, Elizabeth
Epel, Elissa
Paperback
Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory
Szabo, Attila
Ostlund, Neil S.
Paperback
Reactions: An Illustrated Exploration of Elements, Molecules, and Change in the Universe, Book 3 of 3
Gray, Theodore
Hardcover
Schaum's Outline of Organic Chemistry, Sixth Edition
Meislich, Herbert
Sharefkin, Jacob
Nechamkin, Howard
Paperback
Physics and Chemistry Comic Book: Science Book for Kids Age 8-12 Comic Adventures & Fun Experiments
Bollino, Giulia
Paperback
Dopamina: Cómo Una Molécula Condiciona de Quién Nos Enamoramos, Con Quién Nos Acostamos, a Quién Votamos Y ... / The Molecule of More
Lieberman, Daniel Z.
Paperback
Exploring the World of Chemistry: From Ancient Metals to High-Speed Computers
Tiner, John Hudson
Paperback
An Introduction to Error Analysis, Third Edition: The Study of Uncertainties in Physical Measurements
Taylor, John R.
Paperback
Rocket Girl: The Story of Mary Sherman Morgan, America's First Female Rocket Scientist
Morgan, George D.
Paperback
Illustrated Guide to Home Chemistry Experiments: All Lab, No Lecture
Thompson, Robert Bruce
Paperback
Dopamina: Cómo Una Molécula Condiciona de Quién Nos Enamoramos, Con Quién Nos Acostamos, a Quién Votamos Y ... / The Molecule of More
Long, Michael E.
Lieberman, Daniel Z.
Paperback
The Elements: An Illustrated History of the Periodic Table (100 Ponderables) Revised and Updated
Jackson, Tom
Hardcover
Practice Makes Perfect Chemistry Review and Workbook, Second Edition
Hattori, Heather
DeWane, Marian
Paperback
The Science of Cleaning: Use the Power of Chemistry to Clean Smarter, Easier, and Safer-With Solutions for Every Kind of Dirt
Bressanini, Dario
Paperback
Lippincott(r) Illustrated Reviews: Biochemistry
Cline, Susan D.
Franklin, David S.
Abali, Emine Ercikan
Paperback
Chemistry: Concepts and Problems, a Self-Teaching Guide
Post, Richard
Snyder, Chad
Houk, Clifford C.
Paperback
Raising Elijah: Protecting Our Children in an Age of Environmental Crisis
Steingraber, Sandra
Paperback
Revise IB: Biology Exam Practice Workbook - Higher Level (Second Edition)
Bragg, Sarah
Jaradat, Nadia
Paperback
Theory and Problems for Chemistry Olympiad: Challenging Concepts in Chemistry
Zhang, Sheng
Nan, Zhihan
Paperback
Schaum's Outline of General, Organic, and Biochemistry for Nursing and Allied Health
Blei, Ira
Odian, George
Paperback
Quantum Mechanics, Volume 1: Basic Concepts, Tools, and Applications
Diu, Bernard
Laloë, Franck
Cohen-Tannoudji, Claude
Hardcover
Dmt Extraction Guide: A Step-by-Step Guide to Safely Extracting DMT from Natural Sources at Home
J. Pare, Adell
Paperback
Michael Faraday's The Chemical History of a Candle: With Guides to Lectures, Teaching Guides & Student Activities
Hammack, William S.
DeCoste, Donald J.
Paperback
La Solución de Los Telómeros: Aprende a Vivir Sano Y Feliz / The Telomere Effect
Blackburn, Elizabeth
Epel, Elissa
Paperback
The Mystery of Life's Origin: The Continuing Controversy
Olsen, Roger L.
Thaxton, Charles B.
Bradley, Walter L.
Paperback
Balancing Chemical Equations Worksheets (Over 200 Reactions to Balance): Chemistry Essentials Practice Workbook with Answers
McMullen, Chris
Paperback
Molecular Biology: Principles of Genome Function
Green, Rachel R.
Greider, Carol C.
Craig, Nancy L.
Paperback
Nature's Amazing Chemistry: Reflections on Its Complexity and Diversity
Freemantle, Michael
Hardcover
The Shape of Data in Chemistry: An Introduction to Chemical Graph Theory and Topological Data Analysis
Clark, Aurora
Hardcover
A Text Book of Physics and Chemistry for Nurses
Olive, Alfred Henderson
Bliss, Andrew Richard
Hardcover
The Science of Cooking: Understanding the Biology and Chemistry Behind Food and Cooking
Kelly, Brenda S.
Provost, Joseph J.
Colabroy, Keri L.
Paperback
Quantum Mechanics, Volume 3: Fermions, Bosons, Photons, Correlations, and Entanglement
Diu, Bernard
Laloë, Franck
Cohen-Tannoudji, Claude
Hardcover