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91.
Cheng A Diller DJ Dixon SL Egan WJ Lauri G Merz KM 《Journal of computational chemistry》2002,23(1):172-183
Very large data sets of molecules screened against a broad range of targets have become available due to the advent of combinatorial chemistry. This information has led to the realization that ADME (absorption, distribution, metabolism, and excretion) and toxicity issues are important to consider prior to library synthesis. Furthermore, these large data sets provide a unique and important source of information regarding what types of molecular shapes may interact with specific receptor or target classes. Thus, the requirement for rapid and accurate data mining tools became paramount. To address these issues Pharmacopeia, Inc. formed a computational research group, The Center for Informatics and Drug Discovery (CIDD).* In this review we cover the work done by this group to address both in silico ADME modeling and data mining issues faced by Pharmacopeia because of the availability of a large and diverse collection (over 6 million discrete compounds) of drug-like molecules. In particular, in the data mining arena we discuss rapid docking tools and how we employ them, and we describe a novel data mining tool based on a ID representation of a molecule followed by a molecular sequence alignment step. For the ADME area we discuss the development and application of absorption, blood-brain barrier (BBB) and solubility models. Finally, we summarize the impact the tools and approaches might have on the drug discovery process. 相似文献
92.
93.
Zhong Jie ZOU Yue Sheng DONG Jun Shan YANG 《中国化学快报》2005,16(11):1484-1486
A new β-carboline alkaloid, 4-(9H-β-carbolin-1-yl)-4-oxobutyric acid and a new derivate of isoferulic acid, (E)-3-(3-hydroxy-4-methoxyphenyl)acrylic acid carboxymethyl ester, were isolated from the roots of Anemone altaica. Their structures were determined on the basis of spectral data. 相似文献
94.
A quantitative theory of plate number N in capillary electrophoresis was developed for buffers containing neutral cyclodextrins (CDs) capable of forming inclusion complexes. In the theory, N was modeled by longitudinal diffusion, injection extent, width of the detection window, and the detector time constant. The apparent mobility was modeled as a weighted sum of the mobilities of the free-solution analyte and the inclusion complex. The apparent diffusion coefficient was modeled as a similarly weighted sum. Both the apparent mobility and diffusion coefficient were corrected by functions that compensated for increases of buffer temperature caused by Joule heat. The experimental N's and apparent mobilities of neutral thiourea and of the anions, dansyl D- and L-leucine, dansyl D- and L-aspartic acid, benzoate, and 4-nitrophenolate, were determined in buffers containing from 0 to 15 mM beta-CD. The binding constants, and mobilities and diffusion coefficients of the free-solution analyte and inclusion complex, were calculated as regression coefficients by fitting theory to these determinations. The regression coefficients were shown to have physicochemical meaning, as assessed by literature values, independent measurements, and theoretical predictions. The assessment showed the Nernst-Einstein equation does not relate mobilities and diffusion coefficients at the electrolyte concentration used. The interdependence of mobilities, diffusion coefficients, binding constants, and other dispersion sources was interpreted to evaluate the factors affecting the variation of N with CD concentration. From the interpretation, an approximate equation for N in low-concentration CD buffers was derived. The equation depends on free-solution and inclusion-complex mobilities and diffusion coefficients, the binding constant, the potential difference over the effective capillary length, and the number of plates in a CD-free buffer. 相似文献
95.
Thecurrentsurgeofinterestinthefield0fnon-linearoptics(NL0)isderivedbothfromaquestforafundamentalunderstanding0fthenon-linearprocess,anditSimPortanceinthetechn0logyofphotonics.Amongnon-linearphen0mena,thethird-ordernon-linearophcsoccuPyanimPortantp0sihonbecauseitprovidesthemechanicsforophcalswitching,ophcallogic,andreal-hmeholograPhy"'.0rganicmaterialwithextendednconjugahonsandlargeRdelocalizahonsarewellknownastheimPortantmaterialsofachievinglargethird-ordernonlinearihes3.ForexamPle,thiosen… 相似文献
96.
酶联免疫吸附法直接测定血清雌二醇 总被引:20,自引:0,他引:20
本合成了3种不同载体蛋白的雌二醇抗原,研究了载体蛋白免疫原性对雌二醇抗体产生的影响。应用酶联免疫吸附分析法测定了血清中雌二醇,浓度范围为5-160ng/ml(1.8×10^-^8-5.9×10^-^7mol/L).RSD%小于10.%,检测限为1.97ng/ml,相当于98.5pg/孔(按空白平均值的二倍标准偏差计算)。另外,本还建立了一种用考马斯亮蓝G-250测定半抗原与蛋白结合比的方法,提 相似文献
97.
富勒烯四甲氧基衍生物的合成与表征甘良兵,周胜,姜剑峰,黄春辉(北京大学化学与分子工程学院,北京,100871)武轶,吕木坚,潘景歧(北京微量化学研究所)(北京大学分析测试中心)关键词C_60衍生物,甲氧基,四氮杂环十二烷富勒烯化学是目前人们研究的热门... 相似文献
98.
用原子吸收分光光度法和氨基酸自动分析仪法分别测定兔血清锌浓度和血清L-赖氨酸含量.结果表明.L-赖氨酸锌中锌的相对生物利用度明显优于硫酸锌.而其中的L-赖氨酸的相对生物利用度与L-赖氨酸组比较无明显差异. 相似文献
99.
PURIFICATION AND PARTIAL CHARACTERIZATION OF POLYSACCHARIDES FROM THE POLLEN OF TYPHA ANGUSTIFILIA L
Three polysaccharides TAA, TAB and TAC were purified from the pollen of Typha An-gustifilia L..TAA is mainly composed of α-L-arabinofuranose, β-D-galactose and α-D-galac-turonic acid.TAB and TAC contain the backbone mainly composed of (1→5)-linked-L-arabi-nosyl residue. 相似文献
100.
Aminonaphthalic anhydrides as red-emitting materials: electroluminescence, crystal structure, and photophysical properties 总被引:2,自引:0,他引:2
Islam A Cheng CC Chi SH Lee SJ Hela PG Chen IC Cheng CH 《The journal of physical chemistry. B》2005,109(12):5509-5517
The red and orange emitters (ANA-1-3) consisting of a 4-amino-1,8-naphthalic anhydride group were synthesized. The lowest absorption band of these ANA molecules centered at approximately 450 nm is assigned to be a charge-transfer transition with emission at 514-536 nm in nonpolar solvents such as n-hexane and at approximately 590-640 nm in polar solvents such as THF and CH(2)Cl(2) and in the solid states. Emission lifetimes are measured with time-correlated single photon counting. Shorter lifetimes are observed for the ANA molecules when dissolved in polar solvents compared with those in nonpolar solvents. Strong dipole-dipole interaction of ANA molecules with solvents is indicated. At high concentrations the measured emission lifetimes, generally shortened from self-quenching, are found to remain about the same order of magnitude in ANAs. This implies that the exciton states of aggregates are formed and they exhibit a relatively long lifetime. Crystallographic data of 4-(phenyl antracen-9-yl) (ANA-2) and 4-(phenyl-2-naphthyl) amino-1,8-naphthalic anhydrides (ANA-3) show that the molecules exist as dimeric structures with antiparallel head-to-tail stacking of naphthalic anhydride planes in addition to other pi-pi stacking. The strong dipole-dipole interactions and the pi-pi stacking account for the observed red-shifted emissions of ANAs in the powders. For films prepared from vacuum sublimation, a structure similar to that in the crystal but with less crystalline order is expected based on the emission wavelength. Several electroluminescent devices based on these ANAs are reported here; they emit orange-red light at 602-628 nm with high brightness and steady external quantum efficiency. 相似文献