Drug Design

Drug design is the inventive process of finding new medications based on the knowledge of a biological target. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the molecular target with which they interact and bind. Drug design frequently but not necessarily relies on computer modeling techniques and bioinformatics approaches in the big data era. In addition to small molecules, biopharmaceuticals and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of this protein-based therapeutics have also gained great advances. This type of modeling is often referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the bimolecular target is known as structure-based drug design. The phrase “drug design” is to some extent a misnomer.

Drug design with the help of computers may be used at any of the following stages of drug discovery:

1. Hit identification using virtual screening (structure- or ligand-based design)

2. Hit-to-lead optimization of affinity and selectivity (structure-based design, QSAR, etc.)

3. Lead optimization: Optimization of other pharmaceutical properties while maintaining affinity

Computer Aided Drug Design

Computational approaches in drug design, discovery and development process gaining very rapid exploration, implementation and admiration. Introducing a new drug in a market is a very complex, risky and costly process in terms of time, money and manpower. Generally it is found that drug discovery and development process takes around 10-14 years and more than 1 billion dollars capital in total.  So for reducing time, cost and risk borne factors computer aided drug design (CADD) method is widely used as a new drug design approach. It has been seen that by the use of CADD approaches we can reduced the cost of drug discovery and development up to 50%. CADD consist use of any software program based process for establishing a standard to relate activity to structure.

CADD tools can be classified into two types:

A. Ligand-based CADD: The ligand-based CADD tools, exploits the knowledge of known active and inactive molecules through chemical similarity searches and quantitative structure-activity relation (QSAR) models.

B. Structure-based CADD: The structure-based CADD depend on the knowledge of the target protein structure to calculate interaction energies for all tested compounds.

CONCLUSION

Computer-Aided Drug Design emerged as an efficient means of identifying potential lead compounds and for aiding the developments of possible drugs for a wide range of diseases. Today, a number of computational approaches are being used to identify potential lead molecules from huge compound libraries. Applications of CADD approach to drug discovery are progressing on a daily basis. The recent tendency in drug design is to rationally design potent therapeutics with multi-targeting effects, higher efficacies, and fewer side effects, especially in terms of toxicity.

Drug Design

Drug design is the inventive process of finding new medications based on the knowledge of a biological target. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the molecular target with which they interact and bind. Drug design frequently but not necessarily relies on computer modeling techniques and bioinformatics approaches in the big data era. In addition to small molecules, biopharmaceuticals and especially therapeutic antibodies are an increasingly important class of drugs and computational methods for improving the affinity, selectivity, and stability of this protein-based therapeutics have also gained great advances. This type of modeling is often referred to as computer-aided drug design. Finally, drug design that relies on the knowledge of the three-dimensional structure of the bimolecular target is known as structure-based drug design. The phrase “drug design” is to some extent a misnomer.

Drug design with the help of computers may be used at any of the following stages of drug discovery:

1. Hit identification using virtual screening (structure- or ligand-based design)

2. Hit-to-lead optimization of affinity and selectivity (structure-based design, QSAR, etc.)

3. Lead optimization: Optimization of other pharmaceutical properties while maintaining affinity

Computer Aided Drug Design

Computational approaches in drug design, discovery and development process gaining very rapid exploration, implementation and admiration. Introducing a new drug in a market is a very complex, risky and costly process in terms of time, money and manpower. Generally it is found that drug discovery and development process takes around 10-14 years and more than 1 billion dollars capital in total.  So for reducing time, cost and risk borne factors computer aided drug design (CADD) method is widely used as a new drug design approach. It has been seen that by the use of CADD approaches we can reduced the cost of drug discovery and development up to 50%. CADD consist use of any software program based process for establishing a standard to relate activity to structure.

CADD tools can be classified into two types:

A. Ligand-based CADD: The ligand-based CADD tools, exploits the knowledge of known active and inactive molecules through chemical similarity searches and quantitative structure-activity relation (QSAR) models.

B. Structure-based CADD: The structure-based CADD depend on the knowledge of the target protein structure to calculate interaction energies for all tested compounds.

CONCLUSION

Computer-Aided Drug Design emerged as an efficient means of identifying potential lead compounds and for aiding the developments of possible drugs for a wide range of diseases. Today, a number of computational approaches are being used to identify potential lead molecules from huge compound libraries. Applications of CADD approach to drug discovery are progressing on a daily basis. The recent tendency in drug design is to rationally design potent therapeutics with multi-targeting effects, higher efficacies, and fewer side effects, especially in terms of toxicity.