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How Computer-Aided Drug Design Revolutionized the World of Pharmacy

written by: Finn Orfano • edited by: Leigh A. Zaykoski • updated: 5/16/2008

Computer aided drug design abbreviated as CADD, uses different computational methods for simulation of different drug-receptor interactions. CADD has created a boom in the field of pharmacy and bioinformatics.

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    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.