Drug discovery and development of a new drug is a long, complex, costly and highly risky process that is unique in the commercial world. Therefore, computer-aided drug design (CADD) approaches are widely used in the pharmaceutical industry to speed up the process.
Drug research and development costs can be decreased by using a variety of tools and techniques that computer-aided drug design (CADD) provides to help with the different stages of drug design.
With the help of these computational tools, it is now possible to find new pharmacologically active agents in a short time.
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COMPUTER AIDED DRUG DESIGN AND IT’S IMPLICATIONS IN DRUG DISCOVERY AND DEVELOPMENT PROCESS.pptx
1. COMPUTER AIDED DRUG DESIGN
AND IT’S IMPLICATIONS IN DRUG
DISCOVERY AND DEVELOPMENT
PROCESS
MANSHI RANA
M.PHARMA
DEPARTMENT OF PHARMACEUTICS
AMITY UNIVERSITY, HARYANA
2. ◦ Drug discovery and development of a new drug is a long, complex, costly and
highly risky process that is unique in the commercial world. Therefore,
computer-aided drug design (CADD) approaches are widely used in the
pharmaceutical industry to speed up the process.
◦ Drug research and development costs can be decreased by using a variety of
tools and techniques that computer-aided drug design (CADD) provides to
help with the different stages of drug design.
◦ With the help of these computational tools, it is now possible to find new
pharmacologically active agents in a short time.
4. MAJOR TYPES OF APPROACHES IN CADD
◦There are mainly two types of approaches for drug design
through CADD is the following:
1. Structure based drug design / direct approach
2. Ligand based drug design / indirect approach
6. STRUCTURE-BASED DRUG DESIGN
In SBDD, structure of the target protein is known and interaction or bio-affinity for
all tested compounds calculate after the process of docking; to design a new drug
molecule, which shows better interaction with target protein.
Figure 3: Layout of SBDD .
8. LIGAND-BASED DRUG DESIGN
◦In LBDD, 3D structure of the target protein is not known but the
knowledge of ligands which binds to the desired target site is
known.
◦Generally ligand-based techniques are pharmacophore based
approach and quantitative-structure activity relationships
(QSARs).
◦In LBDD it is assumed that compounds which having similarity in
their structure also having the same biological action and
interaction with the target protein.
