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Physicochemical Properties and Shape Diversity of Library Members. We next examined various properties of the DS library as compared to two structurally distinct compound sets, namely natural products (AnalytiCon Discovery) and the National Institutes of Health Molecular Library Small Molecule Repository (MLSMR) (Table 3). The MLSMR serves to represent a typical smallmolecule screening collection, because it is primarily comprised of commercial vendor libraries (>90%) (4). Not surprisingly, products resulting from the DS library more closely resemble natural products as compared to MLSMR compounds, having an increased number of stereogenic centers (>4) and greater structural complexity (Fsp3 ¼ 0.59). The degree of ring fusion is also higher with fewer aromatic ring systems than typical screening compounds. Whereas the oxygen count for the DS library is comparable to natural products, the nitrogen count is similar to that of MLSMR compounds. As an aside, it is interesting to note the differences in certain properties for natural products of different origins. Plant-derived natural products have a higher number of oxygen atoms, as well as stereogenic centers, as compared to microbial natural products. Lastly, all physico- chemical properties affecting permeability and solubility (e.g., molecular weight, ALogP, rotatable bonds, topological polar surface area) for the DS library are within an acceptable range for a discovery library (40, 41). [ Last edited by 729502564 on 2011-8-21 at 00:35 ] |
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看来高人都忙啊 只好我替你弄了 Physicochemical Properties and Shape Diversity of Library Members. 文库成员的物化性质和形状多样性 We next examined various properties of the DS library as compared to two structurally distinct compound sets, namely natural products (AnalytiCon Discovery) and the National Institutes of Health Molecular Library Small Molecule Repository (MLSMR) (Table 3). 通过与两个结构不同化合物集-天然产物和国家卫生研究院的分子文库小分子库（MLSMR）相比，我们接下来检查了DS文库的各种性质。。The MLSMR serves to represent a typical smallmolecule screening collection, because it is primarily comprised of commercial vendor libraries (>90%) (4). MLSMR由于包含了超过90%的商业文库，被用来代表典型小分子的筛选集合。Not surprisingly, products resulting from the DS library more closely resemble natural products as compared to MLSMR compounds, having an increased number of stereogenic centers (>4) and greater structural complexity (Fsp3 ¼ 0.59). 不出所料，由DS文库造成的产物，同分异构中心数量增加（＞4），结构复杂性更高，比MLSMR化合物更接近于天然产物。The degree of ring fusion is also higher with fewer aromatic ring systems than typical screening compounds. 与典型筛选化合物相比，芳环体系较少，环融合度较高。Whereas the oxygen count for the DS library is comparable to natural products, the nitrogen count is similar to that of MLSMR compounds. 然而DS文库的氧计数与天然产物相当，氮计数则与MLSMR化合物相似。As an aside, it is interesting to note the differences in certain properties for natural products of different origins.作为题外话，我们注意到不同来源的天然产物的某些性质上存在差异。 Plant-derived natural products have a higher number of oxygen atoms, as well as stereogenic centers, as compared to microbial natural products.与微生物来源的天然产物相比，植物来源的天然产物具有较高的氧原子数和较多的同分异构中心。 Lastly, all physico- chemical properties affecting permeability and solubility (e.g., molecular weight, ALogP, rotatable bonds, topological polar surface area) for the DS library are within an acceptable range for a discovery library (40, 41).最后，DS文库的所有影响透过性和溶解性的物化性质都在对一个探索文库可接受的范围。 |
2楼2011-08-23 09:58:54
