Automated drug design of kinase inhibitors
The Journal, Drug Designing: Open Access publishes the highest quality scientific articles amalgamating broad range of fields including molecular modeling, clinical research and drug discovery and delivery.
Drug Designing: Open Access is a peer-reviewed and open access journal with an aim to provide rapid and reliable source of information in the mode of original articles, review articles, case reports, short communications, etc. in all areas of the field and making them freely available through online without any restrictions or any other subscriptions to researchers worldwide.
Medicinal chemistry has in the past been dominated by learned insights from experienced organic chemists. However, with the advent of computer based methods, computer aided drug design has become prominent. We have compared here the ability of locally sourced expert medicinal chemists to purely automated methods and found that the automated method produces a better potential candidate drug than the expert input. The example chosen is based on inhibitors to Abl-kinase and the successful anti-leukaemic drug imatinib.
Automated drug design scores over intuitive drug design by producing a best binding energy ligand from a simple modification of nilotinib. In a shorter time one can develop new drugs to overcome resistance of drugs or find better effective drugs.
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Drug Designing: Open Access