Hit identification Lead optimization Bioremediation

1. Search algorithm2. Scoring function

The world’s major pharmaceutical and biotechnology companies use computational design tools. Although no single drug has been designed solely by computer techniques, the contribution of these methods to drug discovery is no longer a matter of dispute. The theoretical calculations permit the computation of binding free energies and other relevant molecular properties. By these methods time, money and labor can be saved easily.

because it is less time consuming. because it is easily adoptable. because it is cost and labor saving. because is it more accurate and data based. Hence most companies are now using these

techniques.

VIRTUAL SCREENING

Virtual screening firmly established itself as a powerful technique in drug discovery efforts, particularly in lead discovery as well as lead optimization. It deals with the quick search of large libraries of chemical structures in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor or enzyme, The aim of virtual screening is to identify molecules of novel chemical structure that bind to the macromolecular target of interest.

QSAR A QSAR is a mathematical relationship between a biological activity of a molecular system and its geometric and chemical characteristics ADVANTAGES Trial and error synthesis methods are expensive and time consuming. Biological screenings of synthesized compounds are too costly, time- consuming, sacrifice of animals, or compounds in their pure forms.

MOLECULARMOLECULAR DOCKINGDOCKING

Predicts the preferred orientation of one molecule to a second when bound to each other to form a stable complex.

It is a typical energy consideration of and association.

Shows binding affinity between two molecules. Used to predict the strength of association. It consider the energy of final complex of drug

and receptor.

CADD and bioinformatics together are a powerful combination in drug research and development.

An important challenge for us going forward is finding skilled, experienced people to manage all the bioinformatics tools available to us, which will be a topic for a future article.

Virtual screening, lead optimization and predictions of bioavailability and bioactivity can help guide experimental research.

The predictive power of CADD can help drug research programs choose only the most promising drug candidates.

Computer-aided drug design is no longer merely a promising technique. But it is a practical and realistic way of helping the medicinal chemist.

With today’s computational resources, several million compounds can be screened in a few days on sufficiently large clustered computers .

Pursuing a handful of promising leads for further development can save researchers considerable time and expense.

The predictive power of CADD can help drug research programs choose only the

most promising drug candidates.

1. Beale J. M., Jr. Wilson C. O.; Wilson and Gisvold's Textbook of Organic Medicinal and Pharmaceutical Chemistry, 12th edition,2011; Wolters Kluwer Health/Lippincott Williams & Wilkins: Philadelphia, PA: 17-40.2. Ghose AK, Viswanadhan VN, Wendoloski JJ. A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery: Part 1. A qualitative and quantitative characterization of known drug databases. JCombChem 1999;1:55–68.

INTRODUCTIONINTRODUCTION

REFERENCE

APPLICATIONAPPLICATION

MECHANISMMECHANISM

FUTURE PERSPECTIVEFUTURE PERSPECTIVE

CONCLUSIONCONCLUSION

WHY CADD ???WHY CADD ???

Drug Design

Lead Optimization

Modeling & Design

Compound Synthesis

Lead Compound

Crystallography

Biological testing

Target Identification