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).

Development of methodologies for molecular docking and their applications

DI DOMIZIO, ALESSANDRO
2009-12-11

Abstract

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.
FANTUCCI, PIERCARLO
molecular docking, docking energy definition, AutoDock, vHTS, VPE
CHIM/03 - CHIMICA GENERALE E INORGANICA
English
Scuola di dottorato di Scienze
SCIENZE CHIMICHE - 18R
22
2008/2009
(2009). Development of methodologies for molecular docking and their applications. (Tesi di dottorato, Università degli Studi di Milano-Bicocca, 2009).
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/7460
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