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AIDED
DRUG DESIGN(CADD)
NARESH.T
M.PHARMACY 1ST YR/1ST SEM
DRUG DESIGN
LIGAND
PHARMACOPHORE
MOLECULAR DOCKING
LEAD IDENTIFICATION
Drug Discovery & Development
Identify disease
Find a drug effective
against disease protein
(2-5 years)
Isolate protein
involved in
disease (2-5 years)
Preclinical testing
Human clinical trials
(1-3 years)
(2-10 years)
Formulation &
Scale-up
FDA approval
(2-3 years)
modern drug discovery process
6-9 years
2-5 years
• Drug discovery is an expensive process involving high R & D cost and extensive
clinical testing.
• A typical development time is estimated to be 10-15 years.
Design, development and commercialization of a
drug is a tedious, time-consuming and cost-intensive process
Considering both the potential benefits to human health and the enormous
costs in time and money of drug discovery.
CADD is, however, not a direct route to new drugs, but it provides a somewhat
more detailed map to the goal. The hope is that by providing bit and pieces of
information, and by helping to coordinate the information, CADD will help to
save days and money for drug discovery projects
Traditional Drug Screening
Computer-based Design
INSILICO methods
Study Interesting Compounds
4. These techniques are frequently used and often very successful since
they do not rely on knowing the biological basis of the disease which can
be very difficult to determine.
Drug Testing
3. In the clinical trials, additional side effects may be found and human
dosages are determined.
GENOMICS, PROTEOMICS & BIOPHARM.
Potentially producing many more targets
and “personalized” targets
COMBINATORIAL CHEMISTRY
Rapidly producing vast numbers Find drug
of compounds
MOLECULAR MODELING
Computer graphics & models help improve activity
Preclinical testing
IN VITRO & IN SILICO ADME MODELS
Tissue and computer models begin to replace animal testing
Impact of new technology on drug discovery
π interactions
hydrogen bonds
(directed interactions
explicitly placed
water molecules
Pharmaceutical Research Software
Spartan is a powerful tool for computer aided drug design. The easy-
to-use interface delivers a new suite of molecular modelling features
as well as quantum calculation tools for chemists working in drug
discovery.
Software developed