I will choose Computer-Aided Drug (CAD) Design
Topic: Computer-Aided
Drug (CAD) Design
Computer-Aided
Drug (CAD) Design
Computer-aided drug design has been credited to the modern patterns in
compound characterization in drug discovery following its inception in 1981. It
represents an advancement when compared to HTS as it requires a minimal compound
design or prior knowledge, but can yield multiple hit compounds among which
promising candidates have been elected. The typical role of CADD in drug
discovery is to screen out large compound libraries into smaller clusters of
predicted active compounds, enabling optimization of lead compounds by improving the biological properties and
building chemotypes from a nucleating site by combining fragments with
optimized function.
Factors Affecting Drug Discovery
Ø
Medicinal
requirements
Ø
Screening
facilities
Ø
Drug
development facilities
Ø
Expenses
of the drug development process
There
are various parameters which have to be considered in designing of drugs; drug
should be:
Ø
Safe
and effective
Ø
Bioavailable
Ø
Metabolically
stable
Ø
Minimal
side effects
Ø Selective target tissue
distribution
Applications of CADD
CADD Methods are Used for Target structure analysis, candidate
molecule generation, docking of generated molecules with a target, give them rank
according to bio affinities, and optimization of molecules for further
improvement. CADD applied in the field of Research and development, target
identification validation, and preclinical study. By using technologies like the
automation in which high throughput screening offers leads to drug discovery faster
in its millions of compounds could be synthesized as soon as possible. It takes
approximately 7 - 12 years and $ 1.2 billion for new drugs to the market and
also approx. Five out of 40,000 reaches a stage of preclinical testing,
finally 1 out of 5 reaches clinical trials.
Applications
are:
Ø
Study
of effect related to mutation
Ø
Identification
of active binding sites
Ø
Searching
of ligands for detected binding sites
Ø
Modeling
of substrate
Drug - Receptor Interaction Analysis Through CADD
Experimental
work, analysis, and computer simulation used for the information of drug-receptor
interaction and finding a new active compound. They all work together, as
analysis needed information on the 3-D structure of the molecules involved. After
acquiring knowledge of biomolecular structure biomolecular docking is
performed; which involves confirmation and orientation ‘pose’ of a small molecule
(ligand) in the cavity of the target protein.
Computational Power By
Computational
power by taking together with advanced analytical techniques like X-ray
crystallography, NMR, etc. have improved
application of CADD in the field of pharmaceutical industries like numerous of
approved drugs that credited their discovery in large part to the tools of CADD
were reported.