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Drug design strategies : computational techniques and applications / edited by Lee Banting, Timothy Clark.
- Format:
- Book
- Series:
- RSC Drug Discovery
- RSC drug discovery series, 2041-3203 ; 20
- Language:
- English
- Subjects (All):
- Drugs--Design--Computer simulation.
- Drugs.
- Physical Description:
- 1 online resource (251 p.)
- Edition:
- 1st ed.
- Place of Publication:
- Cambridge : RSC Pub., 2012.
- Language Note:
- English
- Summary:
- 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 biomolecu
- Contents:
- i-iv; v-vi; vii-x; 1-26; 27-55; 56-86; 87-106; 107-119; 120-163; 164-183; 184-209; 210-231; 232-240
- Notes:
- Description based upon print version of record.
- Includes bibliographical references and index.
- ISBN:
- 9781621981398
- 1621981398
- OCLC:
- 773586492
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