Nathan Brown

In Silico Medicinal Chemistry

Computational Methods to Support Drug Design

• Gebundenes Buch

Produktbeschreibung

Exploring computational tools in drug design using techniques from chemoinformatics, molecular modelling and computational chemistry; this book is a practical introduction for researchers new to the fields. It is ideal for aimed academics, postgraduates and industry practitioners in medicinal chemistry, chemoinformatics, molecular modelling, computational chemistry, and in silico medicinal chemistry.

Produktdetails

• Theoretical and Computational Chemistry Series
• Verlag: Royal Society of Chemistry
• Seitenzahl: 232
• Erscheinungstermin: 2. November 2015
• Englisch
• Abmessung: 239mm x 160mm x 19mm
• Gewicht: 502g
• ISBN-13: 9781782621638
• ISBN-10: 1782621636
• Artikelnr.: 42811437

Autorenporträt

Nathan Brown leads the In Silico Medicinal Chemistry group at The Institute of Cancer Research, London, supporting academic drug design by application of chemoinformatics, computational chemistry and molecular modelling, and developing new methodologies.

Inhaltsangabe

Introduction
Chemistry and Graph Theory
Structure Representation
Molecular Similarity
Molecular Property Descriptors
Topological Descriptors
Topographical Descriptors
Statistical Learning
Similarity Searching
Bioisosteres and Scaffolds
Clustering and Diversity
Quantitative Structure-Activity Relationships
Protein-Ligand Docking
De Novo Molecular Design
Applications in Medicinal Chemistry
Summary and Outlook.