Computational chemistry within the pharmaceutical industry has grown into a field that proactively contributes to many aspects of drug design, including target selection and lead identification and optimization. While methodological advancements have been key to this development, organizational developments have been crucial to our success as well. In particular, the interaction between computational and medicinal chemistry and the integration of computational chemistry into the entire drug discovery process have been invaluable.
View Article and Find Full Text PDFAngew Chem Int Ed Engl
August 2011
Drug Discov Today
December 2007
Ever-increasing research and development costs are putting constant pressure on the pharmaceutical industry to improve their efficiency. Efforts to increase the output of the research pipeline have yielded limited success. Traditionally, maximization of the value of a drug is attempted through life-cycle management, which is initiated late in development, or when the drug is already on the market.
View Article and Find Full Text PDFDrug-like and lead-like hits derived from HTS campaigns provide good starting points for lead optimization. However, too strong emphasis on potency as hit-selection parameter might hamper the success of such projects. A detailed absorption, distribution, metabolism, excretion and toxicology (ADME-Tox) profiling is needed to help identify hits with a minimum number of (known) liabilities.
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