Handbook of chemoinformatics algorithms

This handbook provides an overview of the most common chemoinformatics algorithms in a single source. It explains how algorithms and graph theory are applied to chemical problems, such as structure-activity/property predictions. The book describes virtual screening techniques, docking methods, inver...

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Hlavní autoři: Faulon, Jean-Loup, Bender, Andreas
Médium: E-kniha Kniha
Jazyk:angličtina
Vydáno: Boca Raton, FL Chapman & Hall/CRC 2010
Chapman and Hall/CRC
CRC Press LLC
Chapman & Hall
Vydání:1
Edice:Chapman & Hall/CRC Computational Biology Series
Témata:
Algorithms
Cheminformatics
Cheminformatics > Handbooks, manuals, etc
Graph theory
Handbooks, manuals, etc
Ad
Burden Matrix
Model Ad
Molecular Descriptors
Test Sets
Open Source Software
Atomic Signature
MC
Substructure Searching
QSAR Model
CPSA
Tanimoto Coefficient
Molecular Graph
Smile String
QSAR Study
Markush Structure
Pharmacophoric Points
Adjacency Matrix
QSAR
Topological Indices
Root Atom
Virtual Screening
Training Set
Chemical Graph
De Novo Design
ISBN:1420082922, 9781420082920
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Popis
Shrnutí:This handbook provides an overview of the most common chemoinformatics algorithms in a single source. It explains how algorithms and graph theory are applied to chemical problems, such as structure-activity/property predictions. The book describes virtual screening techniques, docking methods, inverse-QSAR methods, de novo design algorithms, sequence alignment algorithms, and classical machine learning algorithms. Along with reviewing open source software and databases, it also explores the development and validation of QSAR models and covers applications in combinatorial library design, synthesis design, biological network inference, and systems biology.
Bibliografie:9781420082920 (hardcover : alk. paper)
1420082922 (hardcover : alk. paper)
Includes bibliographical references and index
ISBN:1420082922
9781420082920
DOI:10.1201/9781420082999