Molecular Quantum Similarity in QSAR and Drug Design
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Beschreibung
The authors introduce the concept of Molecular Quantum Similarity, developed in their laboratory, in a didactic form. The basis of the concept combines quantum theoretical calculations with molecular structure and properties even for large molecules. They give definitions and procedures to compute similarities molecules and provide graphical tools for visualization of sets of molecules as n-dimensional point charts.
Autor*in
R. Carbo-Dorca
Themen in »Molecular Quantum Similarity in QSAR and Drug Design«
Density Functions Maxima Molecular Similarity Similarity Indices Visualization of Molecular Point Clouds algorithms density drug design energy evolution molecule n-Dimensional Representation optimization quantum mechanics structure