logP is an importat paramter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method...logP is an importat paramter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new algo rithm called XLOGP by introducing atomic paramters like atom accessible surfaces, van der Waals volums and partial charges. Step-wise multiple regression on a test set of 400 orgtanic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other algorithm, this method can discriminate a common atom or fragment in different environment.展开更多
A new lnethod is presented for the calculation of octanol/water partition coefficients.On the basis of summation of atomic contributions, our algorithm, namely;XLOGP, also incorporate correction factors into the calcu...A new lnethod is presented for the calculation of octanol/water partition coefficients.On the basis of summation of atomic contributions, our algorithm, namely;XLOGP, also incorporate correction factors into the calculation. Multivarlate regression aIlalysis was performed on a traming database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is O.37. The result sllows that our model is accturate enough for logP estmimation in QSAR studies. Compared to other similar approashes, our method gives better results and is more convenient to use.展开更多
目的:基于MRI定量非对称回波最小二乘估算水脂分离(iterative decomposition of water and fat with echo asymmetry and least-squares estimation image quantitation,IDEAL-IQ)技术探讨成年人腰椎不同节段骨髓脂肪与年龄和性别的关...目的:基于MRI定量非对称回波最小二乘估算水脂分离(iterative decomposition of water and fat with echo asymmetry and least-squares estimation image quantitation,IDEAL-IQ)技术探讨成年人腰椎不同节段骨髓脂肪与年龄和性别的关系。方法:收集298例受检者的MRI IDEAL-IQ脂肪分数图像,其中男性138例,女性160例,年龄20~69岁。将所有患者按照每10岁为一个年龄段分为5组:20~29岁(20~组),男24例,女20例;30~39岁(30~组),男47例,女39例;40~49岁(40~组),男36例,女47例;50~59岁(50~组),男20例,女37例;60~69岁(60~组),男11例,女17例。使用脂肪分数图在GE ADW4.6工作站测量L1~L5的骨髓质子密度脂肪分数(proton density fat fraction,PDFF)。结果:同一年龄组、不同性别间PDFF存在差异,20~、30~、40~组人群中,男性L1~L5椎体PDFF均高于女性(P<0.05);50~组人群中男性L1~L5椎体PDFF与女性的差异无统计学意义(P>0.05);60~组人群,男性L1~L5椎体PDFF均低于女性(P<0.05)。腰椎椎体PDFF与年龄呈正相关,女性(r=0.72,P<0.05)相关性高于男性(r=0.32,P<0.05)。从20~69岁,男性L4 PDFF增长率最大(21.08%),女性L1 PDFF增长率最大(65.68%);男性各椎体PDFF增长主要集中在30~及50~组,其中L1、L4、L5椎体PDFF在50~组增长率最大,L2、L3椎体PDFF在30~岁组增长率最大;女性各椎体PDFF在30~组呈轻微下降趋势,此后各椎体PDFF逐渐升高,增长主要集中在40~、50~、60~三个年龄组,其中50~组增长率最大。结论:成人不同年龄组男女性各椎体脂肪分布存在差异,椎体PDFF增长率也有所不同;腰椎不同节段椎体PDFF均与年龄呈正相关。展开更多
文摘logP is an importat paramter for evaluating the hydrophobicity of organic compounds and other species. It is widely used in 2D-QSAR and recently in 3D-QSAR studies. On the basis of the current fragment addition method, we proposed a new algo rithm called XLOGP by introducing atomic paramters like atom accessible surfaces, van der Waals volums and partial charges. Step-wise multiple regression on a test set of 400 orgtanic compounds were carried out. The model was then tested by cross-validation. The final correlation coefficient for the whole data set fitting and for cross -validation is 0.982 and 0.971, respectively. This shows that the model obtained is valid both at data fitting and at prediction. Compared to other algorithm, this method can discriminate a common atom or fragment in different environment.
文摘A new lnethod is presented for the calculation of octanol/water partition coefficients.On the basis of summation of atomic contributions, our algorithm, namely;XLOGP, also incorporate correction factors into the calculation. Multivarlate regression aIlalysis was performed on a traming database of 1831 organic compounds with diverse structures to give the final model. The correlation coefficients for the whole set fitting is 0.968 and the standard deviation is O.37. The result sllows that our model is accturate enough for logP estmimation in QSAR studies. Compared to other similar approashes, our method gives better results and is more convenient to use.
文摘目的:基于MRI定量非对称回波最小二乘估算水脂分离(iterative decomposition of water and fat with echo asymmetry and least-squares estimation image quantitation,IDEAL-IQ)技术探讨成年人腰椎不同节段骨髓脂肪与年龄和性别的关系。方法:收集298例受检者的MRI IDEAL-IQ脂肪分数图像,其中男性138例,女性160例,年龄20~69岁。将所有患者按照每10岁为一个年龄段分为5组:20~29岁(20~组),男24例,女20例;30~39岁(30~组),男47例,女39例;40~49岁(40~组),男36例,女47例;50~59岁(50~组),男20例,女37例;60~69岁(60~组),男11例,女17例。使用脂肪分数图在GE ADW4.6工作站测量L1~L5的骨髓质子密度脂肪分数(proton density fat fraction,PDFF)。结果:同一年龄组、不同性别间PDFF存在差异,20~、30~、40~组人群中,男性L1~L5椎体PDFF均高于女性(P<0.05);50~组人群中男性L1~L5椎体PDFF与女性的差异无统计学意义(P>0.05);60~组人群,男性L1~L5椎体PDFF均低于女性(P<0.05)。腰椎椎体PDFF与年龄呈正相关,女性(r=0.72,P<0.05)相关性高于男性(r=0.32,P<0.05)。从20~69岁,男性L4 PDFF增长率最大(21.08%),女性L1 PDFF增长率最大(65.68%);男性各椎体PDFF增长主要集中在30~及50~组,其中L1、L4、L5椎体PDFF在50~组增长率最大,L2、L3椎体PDFF在30~岁组增长率最大;女性各椎体PDFF在30~组呈轻微下降趋势,此后各椎体PDFF逐渐升高,增长主要集中在40~、50~、60~三个年龄组,其中50~组增长率最大。结论:成人不同年龄组男女性各椎体脂肪分布存在差异,椎体PDFF增长率也有所不同;腰椎不同节段椎体PDFF均与年龄呈正相关。
