Molecular Modeling

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 Introduction to Molecular Modeling

 Molecular modeling encompasses all methods,

theoretical and computational, used to model
or mimic the behavior of molecules.

 Molecular systems can be described at

atomistic level.

• Molecular mechanics approach: Atoms as the

smallest individual unit 2
 Introduction

 It allows scientists to use computers to visualize

molecules, 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.

 Other applications: to investigate the structure,

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 Drug Discovery & Development 4

Identification of disease

Finding a drug effective

against disease protein
(2-5 years)
Identification of
biomolecular targets
involved in disease
(2-5 years) Human clinical trials
(2-10 years)
Preclinical testing
and formulation
(1-3 years)

FDA approval
(2-3 years)
 Where can Bioinformatics help?

GENOMICS, PROTEOMICS & BIOPHARM.

HIGH THROUGHPUT SCREENING

Identify disease

VIRTUAL SCREENING

Isolate protein

COMBINATORIAL CHEMISTRY

MOLECULAR MODELING

Preclinical testing
IN VITRO & IN SILICO ADME MODELS
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