Drug Design Strategies: Computational Techniques And Applications (drug Discovery)
by Paul Cox /
2012 / English / PDF
135 MB Download
This book documents the latest research into the theory and
application of force-fields, semi-empirical molecular orbital,
density functional and ab initio calculations, Quantum Mechanical
(QM) based modelling, Atoms in Molecules (AIM) approach, and
biomolecular dynamics. It also covers theory and application of 2D
cheminformatics, QSAR/QSPR, ADME properties of drugs, drug
docking/scoring protocols and approaches, topological methodology,
and modelling accurate inhibition constants of enzymes. Finally,
the book gives the theory and applications of multiscale modelling
of proteins and biomolecular systems. The information need for a
book in this area is due to the continuing rapid advance of firstly
theoretical approaches, secondly software/hardware and lastly the
successful application of the technology and this book fills a gap
in the literature. The co-editors have extensive experience of
teaching and researching in the field and the book includes
contributions from cutting-edge academic and industrial researchers
in their respective fields. It is essential reading for medicinal
chemists, computational chemists and those in the pharmaceutical
industry.
This book documents the latest research into the theory and
application of force-fields, semi-empirical molecular orbital,
density functional and ab initio calculations, Quantum Mechanical
(QM) based modelling, Atoms in Molecules (AIM) approach, and
biomolecular dynamics. It also covers theory and application of 2D
cheminformatics, QSAR/QSPR, ADME properties of drugs, drug
docking/scoring protocols and approaches, topological methodology,
and modelling accurate inhibition constants of enzymes. Finally,
the book gives the theory and applications of multiscale modelling
of proteins and biomolecular systems. The information need for a
book in this area is due to the continuing rapid advance of firstly
theoretical approaches, secondly software/hardware and lastly the
successful application of the technology and this book fills a gap
in the literature. The co-editors have extensive experience of
teaching and researching in the field and the book includes
contributions from cutting-edge academic and industrial researchers
in their respective fields. It is essential reading for medicinal
chemists, computational chemists and those in the pharmaceutical
industry.
