Drug Designing and

Discovery

Presented by- Ashish ThakurB.Sc (Hons.) Bioinformatics

Jaipur National University

Most commonly an organic molecule.

Activates or inhibits the function of

a bio-molecule.

Drug design

More accurately it’s a ligand design.

Involves the designing or modification of molecules that are complementary to the bio-molecular target.

Frequently relies on computer modeling techniques.

Steps and process

Research and development

Clinical trails

Data mining

Find out what is known about the disease. Drug target identification.

Develop an assay

To develop an assay technique to test drug effectiveness.

Tissue samples

Microbial colonies

Laboratory animals

Consider financial issues

To make financial decisions, whether to proceed with the development or NOT.

Average cost per drug development varies from 897 million US$ to 1.9 billion US$.

Development process time is 10-15 years.

Finding the lead compound

Once a suitable target has been identified, the 3-D structure of it is determined.

The ligand’s molecular properties important for a drug’s pharmacokinetics includes Lipinski’s rule of five.

Ligand based •Relies on knowledge of other molecules that bind to the biological target of interest.

Structure based •Relies on knowledge of 3-D structure of biological target obtained through methods such as X-ray crystallography or NMR spectroscopy.

Refine drug activity and drug testingPre- clinical trials- Animal testing

Clinical trials- On few human volunteers

Clinical trials- On few 100 patients and then 1000 patients

FDA approval or rejection

FDA continues to monitor drug performance long after approval have been given.

Formulation

Cream Tablets Oral liquids

Production

It is the process of industrial-scale synthesis of pharmaceutical drugs by pharmaceutical companies.

Marketing

Pharmaceutical marketing, sometimes called medico-marketing in some countries, is the business of advertising or otherwise promoting the sale of drugs.

Non-prescription sales

Over-the-counter (OTC) drugs are medicines sold directly to a consumer without a prescription.

OTC drugs are selected by a regulatory agency to ensure that are safe and effective when used without a physician’s care.

Generic production

Once a chemical patent have expired, the drug can be produced by any manufacturer.

These are often less expensive as compared to others.

References Computational Medicinal Chemistry for Drug Discovery

By: Patrick Bultinck(Ed) Edition: I edition . December 2003 http://bioinformaticsweb.net/drugdiscovery.html