共 26 条
Comparing performance of computational tools for combinatorial library design
被引:14
作者:

Evensen, E
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h-index: 0
机构:
Deltagen Res Labs, Redwood City, CA 94063 USA Deltagen Res Labs, Redwood City, CA 94063 USA

Eksterowicz, JE
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h-index: 0
机构:
Deltagen Res Labs, Redwood City, CA 94063 USA Deltagen Res Labs, Redwood City, CA 94063 USA

Stanton, RV
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h-index: 0
机构:
Deltagen Res Labs, Redwood City, CA 94063 USA Deltagen Res Labs, Redwood City, CA 94063 USA

Oshiro, C
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h-index: 0
机构:
Deltagen Res Labs, Redwood City, CA 94063 USA Deltagen Res Labs, Redwood City, CA 94063 USA

Grootenhuis, PDJ
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h-index: 0
机构:
Deltagen Res Labs, Redwood City, CA 94063 USA Deltagen Res Labs, Redwood City, CA 94063 USA

Bradley, EK
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h-index: 0
机构:
Deltagen Res Labs, Redwood City, CA 94063 USA Deltagen Res Labs, Redwood City, CA 94063 USA
机构:
[1] Deltagen Res Labs, Redwood City, CA 94063 USA
关键词:
D O I:
10.1021/jm025618t
中图分类号:
R914 [药物化学];
学科分类号:
100701 ;
摘要:
In using computational tools for library design it is necessary to understand the performance and limitations of available methods. This letter reports systematic comparisons of applying ligand-based and structure-based tools across therapeutic project-derived data sets. Included are assessments of performance in real-world iterative design applications and the utility of target structural information. The results suggest that combining screening and target structure information is robust; further, a well-designed screening library can compensate for lacking structural information.
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页码:5125 / 5128
页数:4
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