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Опубликовано 2008-09-00 Опубликовано на SciPeople2011-02-15 23:52:40 ЖурналCombinatorial Chemistry and High Throughput Screening

Building a chemical space based on fragment descriptors

I. Baskin, A. Varnek / Игорь Баскин

Combinatorial Chemistry and High Throughput Screening, Volume 11, Issue 8, September 2008, Pages 661-668. DOI: 10.2174/138620708785739907

Аннотация This article reviews the application of fragment descriptors at different stages of virtual screening: filtering, similarity search, and direct activity assessment using QSAR/QSPR models. Several case studies are considered. It is demonstrated that the power of fragment descriptors stems from their universality, very high computational efficiency, simplicity of interpretation and versatility.