Better Lead Identification For Avian Influenza By Molecular Mechanics
Drug designing and lead formation
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ISBN-13:
9783659423949
Veröffentl:
2013
Einband:
Paperback
Erscheinungsdatum:
11.07.2013
Seiten:
68
Autor:
Ruban Packiasamy
Gewicht:
119 g
Format:
220x150x5 mm
Sprache:
Englisch
Beschreibung:
Avian influenza or ¿Bird flü is a contagious disease of animals caused by viruses. Present day drugs are able to reduce the time to symptom resolution by 1.5 days provided therapy is started within 48 hours of the onset of symptoms, and have certain limitations. There is a need to develop a new drug that has high efficacy than present day drugs, by computer aided drug designing, binding affinity calculations including molecular mechanics based free energy calculations. Energy components calculated by performing molecular mechanics calculations both in explicit solvent and complex states are sufficient to estimate the relative binding free energy differences between two inhibitors qualitatively.
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