Drug discovery is mostly portrayed as a linear, consecutive process that starts with target and lead discovery, followed by lead optimization and pre-clinical in vitro and in vivo studies to determine if such compounds satisfy a number of pre-set criteria for initiating clinical development. Drugs interact with targets, usually proteins, in body and through such interactions cause physiological responses. Drug development begins with the identification of suitable target which must contribute suitably to human disease. Ideally altering the activity of this target should have a beneficial effect thus showing its potential for therapeutic intervention. The next stage of process is lead discovery, where compounds showing some of the desired activities of an ideal drug are sought. Optimization of lead result in drug candidates that maybe registered a submitted for clinical trails which establish their safety and metabolic behavior I human subjects They can also be used to analyze the target structures for possible binding/ active sites, generate candidate molecules, check for their drug likeliness, dock these molecules with the target, rank them according to their binding affinities, further optimize the molecules to improve binding characteristics Genomics and proteomics, combinatorial chemistry and /HTS Have all contributed to massive increase in amount of data generated by pharmaceutical industry. The role of bioinformatics is to store, track and provide tool for analysis of this data. Computational tools offer the advantage of delivering new drug candidates more quickly and at a lower cost. Major roles of computation in drug discovery are; (1) Virtual screening & de novo design, (2) in silico ADME/T prediction and (3) Advanced methods for determining protein-ligand binding Since applications include modeling of proteins interactions with small molecules allowing rational drug design, the association of genotype and drug response patterns studied under the special branch “Pharmacogenomics”, the design and assessment of chemical diversity in combinatorial laboratories and processing and storage of data for high throughput screens of lead compounds.
Drug discovery is mostly portrayed as a linear, consecutive process that starts with target and lead discovery, followed by lead optimization and pre-clinical in vitro and in vivo studies to determine if such compounds satisfy a number of pre-set criteria for initiating clinical development. Drugs interact with targets, usually proteins, in body and through such interactions cause physiological responses. Drug development begins with the identification of suitable target which must contribute suitably to human disease.
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