Beyond QSAR: Lead Hopping to Different Structures

Beyond QSAR: Lead Hopping to Different Structures

We 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...

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Veröffentlicht in:QSAR & combinatorial science 2009-08, Vol.28 (8), p.797-801
Hauptverfasser: Martin, Yvonne C., Muchmore, Steven
Format: Artikel
Sprache:eng
Schlagworte:
Bioinformatics
Clusters
Computational chemistry
Conformation analysis
Drug design
Linear free energy relationships
Lipophilicity
Medicinal chemistry
Molecular mechanics
Molecular modeling
Structure - property relationships
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Zusammenfassung:We 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.
ISSN:1611-020X
1611-0218
DOI:10.1002/qsar.200810176