Drug design strategies : computational techniques and applications / / edited by Lee Banting, Timothy Clark

• Record Nr.: UNINA9911006567103321
• Pubbl/distr/stampa: Cambridge, : RSC Pub., 2012
• ISBN: 9781621981398; 1621981398
• Edizione: [1st ed.]
• Descrizione fisica: 1 online resource (251 p.)
• Collana: RSC drug discovery series, , 2041-3203 ; ; 20
• Altri autori (Persone): BantingLee; ClarkTimothy
• Disciplina: 615.19; 615.1900113
• Soggetti: Drugs - Design - Computer simulation
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: 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
• Sommario/riassunto: 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