Computer-aided drug design (CADD) uses computational techniques like molecular modeling and simulation to aid in drug discovery and development. The goal of CADD is to identify and optimize lead compounds to reduce experiments. CADD techniques depend on bioinformatics tools and databases to store and analyze structural and activity data on drug molecules and biological targets. This allows CADD to speed up key steps like identifying disease targets and potential drug candidates in silico before experimental validation.

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