用于螯合P,P供体配体的配体知识库扩展（LKB-PP）
Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP).
作者信息
Jover Jesús, Fey Natalie, Harvey Jeremy N, Lloyd-Jones Guy C, Orpen A Guy, Owen-Smith Gareth J J, Murray Paul, Hose David R J, Osborne Robert, Purdie Mark
机构信息
School of Chemistry, University of Bristol , Cantock's Close, Bristol BS8 1TS, U.K.
AstraZeneca Pharmaceutical Development , Silk Road Business Park, Charter Way, Macclesfield, Cheshire SK10 2NA, U.K.
出版信息
Organometallics. 2012 Aug 13;31(15):5302-5306. doi: 10.1021/om300312t. Epub 2012 Jul 30.
We have expanded the ligand knowledge base for bidentate P,P- and P,N-donor ligands (LKB-PP, Organometallics2008, 31, 1372-1383) by 208 ligands and introduced an additional steric descriptor (nHe). This expanded knowledge base now captures information on 334 bidentate ligands and has been processed with principal component analysis (PCA) of the descriptors to produce a detailed map of bidentate ligand space, which better captures ligand variation and has been used for the analysis of ligand properties.
我们已将双齿P,P-和P,N-供体配体的配体知识库（LKB-PP，《有机金属化学》2008年，第31卷，1372 - 1383页）扩充了208种配体，并引入了一个额外的空间描述符（nHe）。这个扩充后的知识库现在涵盖了334种双齿配体的信息，并且已通过对描述符进行主成分分析（PCA）进行处理，以生成双齿配体空间的详细图谱，该图谱能更好地捕捉配体变化，并已用于配体性质的分析。
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