Drug design strategies : computational techniques and applications

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 a...

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Bibliographic Details
Other Authors: Banting, Lee., Clark, Tim, 1949-
Format: eBook
Language: English
Published: Cambridge, U.K. : Royal Society of Chemistry, 2012.
Series: RSC drug discovery series ; 20.
Subjects:
Drugs > Design > Computer simulation.
Drugs > Design.
Computer simulation.
Digital computer simulation.
Chemical models.
QSAR (Biochemistry)
elektronické knihy
electronic books
ISBN: 9781849733403
1849733406
9781621981398
1621981398
9781849731676
1849731675
Physical Description: 1 online resource (x, 239 pages) : illustrations

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Table of contents

LEADER 04200cam a2200505 a 4500
001 kn-ocn773586492
003 OCoLC
005 20240717213016.0
006 m o d
007 cr cn|||||||||
008 120123s2012 enka ob 001 0 eng d
040 |a UKRSC  |b eng  |e pn  |c UKRSC  |d HEBIS  |d COO  |d MYG  |d KNOVL  |d OHS  |d OCLCQ  |d DEBSZ  |d YDXCP  |d N$T  |d KNOVL  |d OCLCF  |d KNOVL  |d NLGGC  |d NJR  |d ZCU  |d KNOVL  |d MHW  |d OCLCQ  |d OCLCO  |d NLE  |d OCLCO  |d OCLCA  |d OCLCO  |d OCLCQ  |d AGLDB  |d OCLCO  |d OCLCO  |d OCLCQ  |d OCLCO  |d OCLCQ  |d LIP  |d VGM  |d OCLCO  |d MERER  |d OCLCO  |d OCLCQ  |d OCLCO  |d OCLCQ  |d BUF  |d OCLCO  |d OCLCQ  |d VTS  |d RRP  |d OCLCQ  |d AU@  |d OCLCO  |d UKMGB  |d OCLCO  |d OCLCQ  |d STF  |d LEAUB  |d OCLCO  |d OL$  |d OCLCO  |d OCLCQ  |d OCLCO  |d ERF  |d OCLCA  |d OCLCQ  |d OCLCO  |d OCLCQ  |d OCL  |d OCLCO  |d OCLCL  |d OCLCQ  |d OCLCL  |d SXB 
020 |a 9781849733403  |q (electronic bk. ;  |q RSC) 
020 |a 1849733406  |q (electronic bk. ;  |q RSC) 
020 |a 9781621981398  |q (electronic bk.) 
020 |a 1621981398  |q (electronic bk.) 
020 |z 9781849731676  |q (print) 
020 |z 1849731675  |q (print) 
024 8 |a 99953065800 
035 |a (OCoLC)773586492  |z (OCoLC)843641093  |z (OCoLC)960038820 
245 0 0 |a Drug design strategies :  |b computational techniques and applications /  |c editors, Lee Banting and Tim Clark. 
260 |a Cambridge, U.K. :  |b Royal Society of Chemistry,  |c 2012. 
300 |a 1 online resource (x, 239 pages) :  |b illustrations 
336 |a text  |b txt  |2 rdacontent 
337 |a computer  |b c  |2 rdamedia 
338 |a online resource  |b cr  |2 rdacarrier 
490 1 |a RSC Drug Discovery Series ;  |v 20 
504 |a Includes bibliographical references and index. 
506 |a Plný text je dostupný pouze z IP adres počítačů Univerzity Tomáše Bati ve Zlíně nebo vzdáleným přístupem pro zaměstnance a studenty 
520 |a 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. 
505 0 |a Introduction; Quantum Mechanical/Molecular Mechanical Approaches in Drug Design; Transition Metal Systems; Modeling Protein-Protein Interactions by Rigid-body Docking; QM Based Modelling; Semi-empirical Methods: Current Status and Future Directions; Quantum Chemical Topology: on Descriptors, Potentials and Fragments; Cheminformatics in Diverse Dimensions; Analysing Molecular Surface Properties; Atomistic Modelling of Drug Delivery Systems; Index. 
590 |a Knovel  |b Knovel (All titles) 
650 0 |a Drugs  |x Design  |x Computer simulation. 
650 0 |a Drugs  |x Design. 
650 0 |a Computer simulation. 
650 0 |a Digital computer simulation. 
650 0 |a Chemical models. 
650 0 |a QSAR (Biochemistry) 
655 7 |a elektronické knihy  |7 fd186907  |2 czenas 
655 9 |a electronic books  |2 eczenas 
700 1 |a Banting, Lee. 
700 1 |a Clark, Tim,  |d 1949-  |1 https://id.oclc.org/worldcat/entity/E39PCjBvWwv8qKQcBBCWPPqTQC 
776 0 8 |i Print version:  |t Drug design strategies.  |d Cambridge : Royal Society of Chemistry, 2012  |z 9781849731676  |w (OCoLC)759585091 
830 0 |a RSC drug discovery series ;  |v 20. 
856 4 0 |u https://proxy.k.utb.cz/login?url=https://app.knovel.com/hotlink/toc/id:kpDDSCTA01/drug-design-strategies?kpromoter=marc  |y Full text 

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