Virtual High Throughput Screening (vHTS) has an increasingly important role in lowering both costs and time in drug discovery. The present work deals with the development (C++ programming language) of a new molecular docking software (semi-flexible model) to be used for vHTS. It would improve some of the main aspects of this type of softwares in current use, with particular reference to the program AutoDock: a particular importance is given to the calculation of the ligand conformational energy variation in passing from the unbound to the bound state, which represents a crucial term in the docking energy definition. Two real cases to which the new software modules were applied are then presented: the first belonging to drug discovery, concerning the study of new Ras oncogenic protein inhibitors; the second belonging to virtual protein engineering (VPE), concerning the design of a modified enzyme to be used in the manufacturing of semisynthetic antibiotics.
(2009). Development of methodologies for molecular docking and their applications. (Tesi di dottorato, Università degli Studi di Milano-Bicocca, 2009).
Autori: | |
Tutore: | FANTUCCI, PIERCARLO |
Data di pubblicazione: | 11-dic-2009 |
Titolo: | Development of methodologies for molecular docking and their applications |
Settore Scientifico Disciplinare: | CHIM/03 - CHIMICA GENERALE E INORGANICA |
Lingua: | English |
Scuola di dottorato: | Scuola di dottorato di Scienze |
Corso di dottorato: | SCIENZE CHIMICHE - 18R |
Ciclo: | 22 |
Anno Accademico: | 2008/2009 |
Citazione: | (2009). Development of methodologies for molecular docking and their applications. (Tesi di dottorato, Università degli Studi di Milano-Bicocca, 2009). |
Parole Chiave: | molecular docking, docking energy definition, AutoDock, vHTS, VPE |
Appare nelle tipologie: | 07 - Tesi di dottorato Bicocca post 2009 |
File in questo prodotto:
File | Descrizione | Tipologia | Licenza | |
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phd_unimib_708286.pdf | Doctoral thesis | Open Access Visualizza/Apri |