Professional Documents
Culture Documents
APRIL/2015
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Topics
• Introduction
• Drug discovery pipeline
• Molecular Modeling Toolbox
• Molecular Mechanics Methods
• Quantum Mechanics Methods
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Introduction1
Definition. Molecular modelling allow scientists to use computers to
visualize molecules means representing molecular structures numerically
and simulating their behavior with the equations of quantum and classical
physics , to discover new lead compounds for drugs or to refine existing
drugs in silico.
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Introduction1
The term “ Molecular modeling “expanded over the last decades from a
tool to visualize three-dimensional structures and to simulate , predict
and analyze the properties and the behavior of the molecules on an
atomic level to data mining and platform to organize many compounds
and their properties into database and to perform virtual drug screening
via 3D database screening for novel drug compounds
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Drug discovery pipeline
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Computational toolbox
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Model and Scale
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Molecular graphics1
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Molecular graphics2
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Molecular graphics2
Protein structures
Primary Structure Secondary Structure
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Molecular Modeling Software
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The end:
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