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Computationalchemistry and molecular modeling techniques can predict potential drug candidates' binding affinity and pharmacokinetic properties, enabling the selection of the most promising compounds for further development.
A recent editorial by Dean Brown in J Med Chem and follow-up posts by Keith Hornberger and Derek Lowe prompted me to think about how we train computational chemists and cheminformaticians for careers in drug discovery. It also brought to mind some unique differences between how computationalchemistry is practiced in biotech and pharma.
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