Abstract

Computer-assist drug design uses computational chemistry to discover enhance or study drugs and related biologically active molecules. Two distinct approaches are possible in the area of computer-aided drug design. If the molecular structure of the target macromolecule is known the methods are obvious and direct and have achieved a high level of sophistication. That area may be extended by using computational techniques to predict protein structure like Cancer-Causing H-Ras p21 Mutant Protein and to stimulate drug-receptor interactions. CADD methods are heavily dependent on bioinformatics tools, applications and databases. As such, there is considerable overlap in CADD research and bioinformatics. When the only lead is a set of known active compounds or knowledge of a biochemical transformation which is to be interrupted, then the path is less direct. Currently favored tactics include the use of molecular similarity methods and the employment of neural networks. Recent advances include the prediction of the relative potency of different chiral forms of drugs.

Highlights

  • Computer –assist drug design (CADD), called computer assist molecular design (CAMD), and represents more recent applications of computer as tools in the drug design process and many new soft ware used in modern days,And in the fields of biochemistry, molecular biology,and cell biology, facilitated by developments in genomics and proteomics, are producing a large number of novel biological targets that may be exploited for therapeutic intervention

  • The process of drug discovery and development is long and difficult one and the cost of new therapeutic agents are increasing rapidly .the use of new soft ware in modern Computer-Aided Drug Design (CADD) technology has the ability to accomplished both of there goals and to improve the process as well, reducing cost

  • Computer-Aided Drug Design is a natural outgrowth of theoretical chemistry, the traditional role of which involves the creation and dissemination of a penetrating conceptual infrastructure for the bioinformatics, chemical sciences, at the atomic and molecular levels

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Summary

STRUCTURE-BASED DESIGN 4

Structure- based drug design(or direct drug design) relies on knowledge of the three dimensional structure of the biological target obtained through methods such as x-ray crystallography or NMR spectroscopy. Changes that decrease the total energy of the structure are retained, while those that increase the energy are not, and this continues until any modifications carried out have little effect energy on the total energy of the molecule. This corresponds to a stable structure or an energy minimum. An overlay operation is carried out where the program attempts to match up each defined pair of atoms.once the overlay has been carried out ,it is possible to measure how closely the corresponding atom in each structure overlap with each other. An overlay operation is carried out where the program attempts to match up each defined pair of atoms.once the overlay has been carried out ,it is possible to measure how closely the corresponding atom in each structure overlap with each other. this sort of operation is crucial when aligning molecules for 3D QSAR studies and for comparing pharmacophores in different molecules

BINDING SITE STUDIES
DE NOVO DRUG DESIGN
PROTEIN STRUCTURE
BIOINFORMATICS
BIOINFORMATICS HUB
SEQUENTIAL ANALYSIS
10. HOMOLOGY MODELING
11. SIMILARITY SEARCHES
12. DRUG LEAD OPTIMIZATION
13. PHYSICOCHEMICAL MODELING
14. BASICS OF DRUG DESIGN
16. DRUG BIOAVAILABILITY AND BIOACTIVITY
17.1. Cost Savings
Findings
18. CONCLUSION

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