Role Of Computer In The Discovery of Drugs

2. DRUG
• Adrug may be defined as “a chemical entity that when consumed/injected,
resultsinthecontrol or eradicationof aparticulardisease/infection”.
• Drug discovery is a pipeline process involved in the evolution of drugs and
involves“genesto drugs”strategy.
• Identifying the gene responsible for a particular disease process and finally
evolvingadrugto combatthedisease-thesethreeformsthemain areasinthis
strategy.

3. • Drug discovery process usuallystarts with an analysis of binding sites in target
proteins or an identification of structural features common to active
compounds.
• The process ends with the generation of small molecule “leads” suitable for
furtherchemical syntheticwork.
• Itis a recent and emerging discipline thatuses several bioinformatics tools and
relatedfields likechemiinformaticsandcombinatorial chemistry.
• CADD uses computational chemistry to discover, enhances or study of drugs
andrelated biologicallyactivemolecules.
• CADD technique are dependent on bioinformatic tools, databases and
applications.
COMPUTERAIDED DRUGDESIGN(CADD)

4. ROLE OFCADD
• Thetargetof computer assisted drug design (cadd) is notto
find the ideal drug but to identify and optimize lead
compoundsandsavesome experiments
• Theparametersexpectedfrom adrugare
• Safety
• Efficiency
• Stability
• Solubility
• Synthetic viability
• Novelty

5. OthersapplicationsofCADD
There are different techniques used in CADD visualization,
homology, molecular dynamic & energy minimization molecular
docking.
Computer aided drug design is applicable in;
 Cancer disease
 Transportation of drug to specific site in body
 Data collections and storages of organics and biologicals.

6. The Current Roles of the ComputerIn DrugDesign
• Storing andretrieving information
• Structures determined by x-ray crystallography for biologicaltargets
(enzymes)anddrug molecules
• Molecules and activities testing the affect of smallstructuralchanges
onbiologicalactivityinformationabout toxicity andits
relationshipto structure
• VISUALIZING MOLECULES
• Similarities/differencesbetweendrugsactinginthesame way
• Interactionbetweendrugsandreceptors
• CALCULATIONS
• Interactionstrengths
• Motion(Dynamics)

7. IMPACTOF STRUCTURAL
BIOINFORMATICS
ON DRUG DISCOVERY
• SPEEDS UP KEYSTEPS IN
DD PROCESS BY
COMBINING ASPECTS OF
BIOINFORMATICS,
STRUCTURAL BIOLOGY
,
AND STRUCTURE-BASED
DRUG DESIGN
Bio-
informatics
Structure-based
Drug Design
Structural
Biology
Fig 1 & 2
Fauman et al.

8. Identify disease
Isolate protein
Find drug
Preclinical testing
GENOMICS, PROTEOMICS & BIOPHARM.
IN VITRO & IN SILICO ADME MODELS
Potentially producing many more targets
and “personalized” targets
HIGH THROUGHPUT SCREENING
Screening up to 100,000 compounds a
day for activity against a target protein
VIRTUAL SCREENING
Using a computer to
predict activity
COMBINATORIAL CHEMISTRY
Rapidly producing vast numbers
of compounds
MOLECULAR MODELING
Computer graphics & models help improve activity
Tissue and computer models begin to replace animal testing

9. Thank You