A new set of descriptors, HSEHPCSV （component score vector of hydrophobic, steric, and electronic properties together with hydrogen bonding contributions）, were derived from principal component analyses of 95 physic...A new set of descriptors, HSEHPCSV （component score vector of hydrophobic, steric, and electronic properties together with hydrogen bonding contributions）, were derived from principal component analyses of 95 physicochemical variables of 20 natural amino acids separately according to different kinds of properties described, namely, hydrophobic, steric, and electronic properties as well as hydrogen bonding contributions. HSEHPCSV scales were then employed to express structures of angiotensin-converting enzyme inhibitors, bitter tasting thresholds and bactericidal 18 peptide, and to construct QSAR models based on partial least square （PLS）. The results obtained are as follows： the multiple correlation coefficient （R2cum） of 0.846, 0.917 and 0.993, leave-one-out cross validated Q2cm of 0.835, 0.865 and 0.899, and root-mean-square error for estimated error （RMSEE） of 0.396, 0.187and 0.22, respectively. Satisfactory results showed that, as new amino acid scales, data of HSEHPCSV may be a useful structural expression methodology＇for the studies on peptide QSAR （quantitative structure-activity relationship） due to many advantages such as plentiful structural information, definite physical and chemical meaning and easy interpretation.展开更多
6 Atomic fragment types of organic compound have been defined, and the multilevel atom-pair frequency matrix has been constructed according to the occurrence number in pairs of atomic fragments with different bond len...6 Atomic fragment types of organic compound have been defined, and the multilevel atom-pair frequency matrix has been constructed according to the occurrence number in pairs of atomic fragments with different bond lengths in the molecule. On the basis of them, a novel molecular coding technique： characteristic atom-pair holographic code （CAHC）, is obtained. To some extent, this method exhibits a large number of benefits at the same time. For example, it can calculate 2D molecular topological descriptor easily, operate without difficulty and possess definite physicochemical meaning of 3D molecular structural characterization methods, and may fetch the complicated information of molecule, etc. Therefore, it is appropriate for the study on quantitative structure-property/activity relationship （QSPR/QSAR） of medicines and biological molecules. We attempt in this paper to utilize the method of CAHC to the quantitative prediction of reversed-phase liquid chromatogram （RPLC） retention data of 33 purine derivatives and 24 steroids. The fitting multiple correlation coefficient R2, cross-validated multiple correlation coefficient Q2 and predicted ability Q^2 pred over test set＇s samples of obtained partial least-square （PLS） regression model are respectively 0.990, 0.893 and 0.977, 0.897, 0.941.展开更多
The distributions and relationships of O_2, CO_2, and dimethylsulfide (DMS) in the Changjiang (Yangtze) Estuary and its adjacent waters were investigated in June 2014. In surface water, mean O_2 saturation level, part...The distributions and relationships of O_2, CO_2, and dimethylsulfide (DMS) in the Changjiang (Yangtze) Estuary and its adjacent waters were investigated in June 2014. In surface water, mean O_2 saturation level, partial pressure of CO_2 (pCO_2), and DMS concentrations (and ranges) were 110% (89%–167%), 374μatm (91–640 μatm), and 8.53 nmol L^(-1) (1.10–27.50 nmol L^(-1)), respectively. The sea-to-air fluxes (and ranges) of DMS and CO_2 were 8.24 μmol m^(-2)d^(-1) (0.26–62.77 μmol m^(-2)d^(-1)), and -4.7 mmol m^(-2)d^(-1) (-110.8-31.7 mmol m^(-2)d^(-1)), respectively. Dissolved O_2 was oversaturated, DMS concentrations were relatively high, and this region served as a sink of atmospheric CO_2. The pCO_2 was significantly and negatively correlated with the O_2 saturation level, while the DMS concentration showed different positive relationships with the O_2 saturation level in different water masses. In vertical profiles, a hypoxic zone existed below 20 m at a longitude of 123?E. The stratification of temperature and salinity caused by the Taiwan Warm Current suppressed seawater exchange between upper and lower layers, resulting in the formation of a hypoxic zone. Oxidative de-composition of organic detritus carried by the Changjiang River Diluted Water (CRDW) consumed abundant O_2 and produced additional CO_2. The DMS concentrations decreased because of low phytoplankton biomass in the hypoxic zone. Strong correlations ap-peared between the O_2 saturation level, pCO_2 and DMS concentrations in vertical profiles. Our results strongly suggested that CRDW played an important role in the distributions and relationships of O_2, CO_2, and DMS.展开更多
基金Supported by the National High Technology Research and Development Program of China (863 Program, No. 2006AA02Z312)
文摘A new set of descriptors, HSEHPCSV （component score vector of hydrophobic, steric, and electronic properties together with hydrogen bonding contributions）, were derived from principal component analyses of 95 physicochemical variables of 20 natural amino acids separately according to different kinds of properties described, namely, hydrophobic, steric, and electronic properties as well as hydrogen bonding contributions. HSEHPCSV scales were then employed to express structures of angiotensin-converting enzyme inhibitors, bitter tasting thresholds and bactericidal 18 peptide, and to construct QSAR models based on partial least square （PLS）. The results obtained are as follows： the multiple correlation coefficient （R2cum） of 0.846, 0.917 and 0.993, leave-one-out cross validated Q2cm of 0.835, 0.865 and 0.899, and root-mean-square error for estimated error （RMSEE） of 0.396, 0.187and 0.22, respectively. Satisfactory results showed that, as new amino acid scales, data of HSEHPCSV may be a useful structural expression methodology＇for the studies on peptide QSAR （quantitative structure-activity relationship） due to many advantages such as plentiful structural information, definite physical and chemical meaning and easy interpretation.
基金This work was supported by the State Key Laboratory of Chemo/Biosensing and Chemometrics Foundation (No. 05-12-1), Fok-Yingtung Educational Foundation (No. 98-7-6) and Chongqing University Innovation Foundation of Science and Technology ( No. 06-1-1)
文摘6 Atomic fragment types of organic compound have been defined, and the multilevel atom-pair frequency matrix has been constructed according to the occurrence number in pairs of atomic fragments with different bond lengths in the molecule. On the basis of them, a novel molecular coding technique： characteristic atom-pair holographic code （CAHC）, is obtained. To some extent, this method exhibits a large number of benefits at the same time. For example, it can calculate 2D molecular topological descriptor easily, operate without difficulty and possess definite physicochemical meaning of 3D molecular structural characterization methods, and may fetch the complicated information of molecule, etc. Therefore, it is appropriate for the study on quantitative structure-property/activity relationship （QSPR/QSAR） of medicines and biological molecules. We attempt in this paper to utilize the method of CAHC to the quantitative prediction of reversed-phase liquid chromatogram （RPLC） retention data of 33 purine derivatives and 24 steroids. The fitting multiple correlation coefficient R2, cross-validated multiple correlation coefficient Q2 and predicted ability Q^2 pred over test set＇s samples of obtained partial least-square （PLS） regression model are respectively 0.990, 0.893 and 0.977, 0.897, 0.941.
基金financially supported by the National Key Research and Development Program of China (No.2016YFA06 01301)the National Natural Science Foundation of China (Nos.41176062,41676065)the Fundamental Research Funds for the Central Universities (No.201564015)
文摘The distributions and relationships of O_2, CO_2, and dimethylsulfide (DMS) in the Changjiang (Yangtze) Estuary and its adjacent waters were investigated in June 2014. In surface water, mean O_2 saturation level, partial pressure of CO_2 (pCO_2), and DMS concentrations (and ranges) were 110% (89%–167%), 374μatm (91–640 μatm), and 8.53 nmol L^(-1) (1.10–27.50 nmol L^(-1)), respectively. The sea-to-air fluxes (and ranges) of DMS and CO_2 were 8.24 μmol m^(-2)d^(-1) (0.26–62.77 μmol m^(-2)d^(-1)), and -4.7 mmol m^(-2)d^(-1) (-110.8-31.7 mmol m^(-2)d^(-1)), respectively. Dissolved O_2 was oversaturated, DMS concentrations were relatively high, and this region served as a sink of atmospheric CO_2. The pCO_2 was significantly and negatively correlated with the O_2 saturation level, while the DMS concentration showed different positive relationships with the O_2 saturation level in different water masses. In vertical profiles, a hypoxic zone existed below 20 m at a longitude of 123?E. The stratification of temperature and salinity caused by the Taiwan Warm Current suppressed seawater exchange between upper and lower layers, resulting in the formation of a hypoxic zone. Oxidative de-composition of organic detritus carried by the Changjiang River Diluted Water (CRDW) consumed abundant O_2 and produced additional CO_2. The DMS concentrations decreased because of low phytoplankton biomass in the hypoxic zone. Strong correlations ap-peared between the O_2 saturation level, pCO_2 and DMS concentrations in vertical profiles. Our results strongly suggested that CRDW played an important role in the distributions and relationships of O_2, CO_2, and DMS.
