Role of computer in the discovery of drugs
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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.
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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