Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository.
Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository.
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DOI：
10.1021/ci800426u
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发表时间：
2009-04
影响因子：
5.6
通讯作者：
Medina-Franco JL
中科院分区：
文献类型：
--
作者：
Singh N;Guha R;Giulianotti MA;Pinilla C;Houghten RA;Medina-Franco JL
采用多准则方法对新近发展起来的药物组合文库、分子文库、小分子文库和天然产物组合文库进行了比较分析。从物理化学性质、支架和指纹图谱方面对化合物数据库进行了评估。该方法能够分析财产空间覆盖范围、藏品之间的重叠程度、脚手架和结构的多样性以及整体结构的新颖性。使用R-NN曲线方法评估组合文库和药物之间的重叠程度，R-NN曲线方法测量嵌入目标集合的化学空间中的查询分子周围的化学空间的密度。在这项工作中研究的组合文库展示了在药物、MLSMR和天然产品收藏中没有观察到的支架。基于指纹图谱的比较表明，这些组合文库在结构上与当前的药物不同。R-NN曲线方法表明，组合文库中的一定比例的分子位于药物的性质空间内。然而，R-NN分析也表明，在药物空间的稀疏区的几个组合文库中有相当数量的分子。
A multiple criteria approach is presented, that is used to perform a comparative analysis of four recently developed combinatorial libraries to drugs, Molecular Libraries Small Molecule Repository (MLSMR) and natural products. The compound databases were assessed in terms of physicochemical properties, scaffolds and fingerprints. The approach enables the analysis of property space coverage, degree of overlap between collections, scaffold and structural diversity and overall structural novelty. The degree of overlap between combinatorial libraries and drugs was assessed using the R-NN curve methodology, which measures the density of chemical space around a query molecule embedded in the chemical space of a target collection. The combinatorial libraries studied in this work exhibit scaffolds that were not observed in the drug, MLSMR and natural products collections. The fingerprint-based comparisons indicate that these combinatorial libraries are structurally different to current drugs. The R-NN curve methodology revealed that a proportion of molecules in the combinatorial libraries are located within the property space of the drugs. However, the R-NN analysis also showed that there are a significant number of molecules in several combinatorial libraries that are located in sparse regions of the drug space.
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影响因子：
5.6
作者：
Fink, Tobias;Reymond, Jean-Louis
通讯作者：
Reymond, Jean-Louis
影响因子：
5.6
作者：
Guha, Rajarshi;Dutta, Debojyoti;Chen, Ting
通讯作者：
Chen, Ting
影响因子：
3.5
作者：
Martinez-Mayorga, Karina;Medina-Franco, Jose L.;Houghten, Richard A.
通讯作者：
Houghten, Richard A.
DOI：
10.1021/ci0200467
发表时间：
2003-01-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Feher, M;Schmidt, JM
通讯作者：
Schmidt, JM
DOI：
10.1021/ci000091j
发表时间：
2001-01-01
期刊：
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES
影响因子：
--
作者：
Agrafiotis, DK
通讯作者：
Agrafiotis, DK