Beyond QSAR: Lead Hopping to Different Structures

Wiley - Tập 28 Số 8 - Trang 797-801 - 2009
Yvonne C. Martin1,2,3, Steven W. Muchmore1,2,3
1FAX: 1.847.937.2625
2Global Pharmaceutical Research and Development, Department R4CG. Abbott Laboratories, Abbott Park IL 60064, USA
3Tel.: 1.847.937.5362

Tóm tắt

AbstractWe investigated the ability of several computer programs to detect lead hops that had been reported to result from pharmacophore searching. None of the methods identified all of these lead hops and some were not found by any program. The methods that performed the best identified different lead hops. Hence, we have deployed a lead hopping application that uses belief theory to combine the results of ROCS, Daylight, and ECFP_6 similarities.

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Wiley

Tập 28 Số 8

797-801

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