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In Silico Lead Optimization

In summary, optimization of the environmental profile of APIs starts from a new or already known lead structure. During the pharmaceutical optimization process, which involves systematic variation of parts of the molecule, the biodegradability of the resulting structures is also monitored. Candidates that possess both better pharmaceutical and environmental properties advance to the next round of optimization. With the help of modem in silico methods (e.g., QSARs, expert systems) this can be done systematically, quickly, and cheaply, without the need to synthesize all the molecules of interest [132]. In a similar way, we were able to improve the biodegradability of a new lead structure by systematically modifying the lead molecule while retaining the necessary low octanol-water partition coefficient. As... [Pg.270]

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Lead optimization

Silico

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