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 |
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| container_title | QSAR & combinatorial science |
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| creator | Martin, Yvonne C. Muchmore, Steven |
| description | 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. |
| doi_str_mv | 10.1002/qsar.200810176 |
| format | Article |
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| language | eng |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Bioinformatics Clusters Computational chemistry Conformation analysis Drug design Linear free energy relationships Lipophilicity Medicinal chemistry Molecular mechanics Molecular modeling Structure - property relationships |
| title | Beyond QSAR: Lead Hopping to Different Structures |
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