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- W1985761301 abstract "An established paradigm in current drug development is (i) to identify a single protein target whose inhibition is likely to result in the successful treatment of a disease of interest; (ii) to assay experimentally large libraries of small-molecule compounds in vitro and in vivo to identify promising inhibitors in model systems; and (iii) to determine whether the findings are extensible to humans. This complex process, which is largely based on trial and error, is risk-, time- and cost-intensive. Computational (virtual) screening of drug-like compounds simultaneously against the atomic structures of multiple protein targets, taking into account protein-inhibitor dynamics, might help to identify lead inhibitors more efficiently, particularly for complex drug-resistant diseases. Here we discuss the potential benefits of this approach, using HIV-1 and Plasmodium falciparum infections as examples. We propose a virtual drug discovery 'pipeline' that will not only identify lead inhibitors efficiently, but also help minimize side-effects and toxicity, thereby increasing the likelihood of successful therapies." @default.
- W1985761301 created "2016-06-24" @default.
- W1985761301 creator A5005944101 @default.
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- W1985761301 creator A5054616118 @default.
- W1985761301 creator A5059358345 @default.
- W1985761301 creator A5060771137 @default.
- W1985761301 date "2008-02-01" @default.
- W1985761301 modified "2023-10-12" @default.
- W1985761301 title "Novel paradigms for drug discovery: computational multitarget screening" @default.
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