Pharm 202 Computer Aided Drug Design202计算机辅助药物设计制药.pptVIP

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Pharm 202 Computer Aided Drug Design202计算机辅助药物设计制药.ppt

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Pharm 202 Computer Aided Drug Design202计算机辅助药物设计制药

Pharm 202Computer Aided Drug Design Perspective What is a drug? Defined composition with a pharmacological effect Regulated by the Food and Drug Administration (FDA) What is the process of Drug Discovery and Development? Drugs and the Discovery Process Small Molecules Natural products fermentation broths plant extracts animal fluids (e.g., snake venoms) Synthetic Medicinal Chemicals Project medicinal chemistry derived Combinatorial chemistry derived Biologicals Natural products (isolation) Recombinant products Chimeric or novel recombinant products Discovery vs. Development Discovery includes: Concept, mechanism, assay, screening, hit identification, lead demonstration, lead optimization Discovery also includes In Vivo proof of concept in animals and concomitant demonstration of a therapeutic index Development begins when the decision is made to put a molecule into phase I clinical trials Discovery and Development The time from conception to approval of a new drug is typically 10-15 years The vast majority of molecules fail along the way The estimated cost to bring to market a successful drug is now $800 million!! (Dimasi, 2000) Drug Discovery Processes Today Drug Discovery Processes - II Drug Discovery Processes - III Drug Discovery Disciplines Medicine Physiology/pathology Pharmacology Molecular/cellular biology Automation/robotics Medicinal, analytical,and combinatorial chemistry Structural and computational chemistries Bioinformatics Drug Discovery Program Rationales Unmet Medical Need Me Too! - Market - ($$$s) Drugs in search of indications Side-effects often lead to new indications Indications in search of drugs Mechanism based, hypothesis driven, reductionism Serendipity and Drug Discovery Often molecules are discovered/synthesized for one indication and then turn out to be useful for others Tamoxifen (birth control and cancer) Viagra (hypertension and erectile dysfunction) Salvarsan (Sleeping sickness and syphilis) Interferon-a (hairy cell leukemia