How Computer-Aided Drug Design (CADD) Helps Pharmacological Research

Drugs are formulated these days by using databases of
bioinformatics, pharmacological research, molecular biology, genomics,
proteomics, and gene properties. Based on
these databases, different combinations of drug chemicals are tried and tested using modern and ever growing
computational methods using various computer systems.

Computer-aided drug design increases virtual
high-throughput screening. Pharmaceutical companies constantly search for new leads and try to develop different drug molecules. Virtual
high-throughput screening is one such search method which helps in searching of
new leads. The next area where CADD comes to help is sequence analysis. In
CADD, one is able to know the genetic sequence of multiple organisms or the
amino acid sequence of proteins of different species. So, one can compare two
or three sequences and perform sequence analysis of a particular species.

Computer-aided drug designing is also used
in homology modeling. It is used to determine the 3D structure of different
proteins. Most of the targets are proteins and it is important to know about the structure of each protein in detail. Different software packages are available on the net for bioinformatics to acquire
the 3D structure of proteins.

CADD also helps in drug lead optimization.
Once a new lead has been developed or
evolved, the next step is to optimize the structure and properties of the
drug. This involves different steps and modifications to the primary and the
secondary structures. Computer-aided drug designing is also helpful in
physicochemical modeling and drug bioactivity. It is very important to know how
the drug compounds bind to protein targets. This is done by the physicochemical modeling. Drug bioactivity is
the last step of checking the prepared drug.

CADD is also very useful in studying the
detailed molecular structure of the drug receptor which is done by X- Ray
crystallography or homology modeling. It also helps in testing whether target receptor binding site has properties which
can only studied by its activity. Computer-aided drug designing helps in
the application and development of computational analysis for prediction of free
energy of binding and salvation. It also helps in development of computational
chemistry. It is very useful for biomolecular simulation studies of proteins or
nucleic acids. It helps in designing novel molecular diagnostics based on new
approaches.

Computer-aided drug designing helps in
understanding the docking of
different ligands. It is also helpful in determining the structure of chemically modified compounds in high resolution. It is also useful for re-designing
of proteins for molecular modeling and engineering. It is also helpful in
designing molecules with novel chemical activities.