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    • 6. 发明申请
    • Three-dimensional structural activity correlation method
    • 三维结构活动相关法
    • US20060080073A1
    • 2006-04-13
    • US10530550
    • 2003-10-07
    • Takayuki KotaniKunihiko Higashiura
    • Takayuki KotaniKunihiko Higashiura
    • G06G7/58
    • G16C20/30G16C20/50G16C20/70
    • A three-dimensional quantitative structure-activity relationship method has process B1 of calculating the coordinates of the respective atoms contained in the plural molecules thus superposed in the virtual space, process B2 of calculating interatomic distances between each atom and other atoms and identifying the shortest interatomic distance among thus calculated interatomic distances and two atoms constituting the shortest interatomic distance; process B3 of deleting the two atoms having the shortest interatomic distance from the three-dimensional space and generating an atom which represents the two atoms in the weighted average coordinates of the two atoms to delete, when the shortest interatomic distance thus calculated is equal to or smaller than a predetermined threshold value; process B4 of returning to the second process B2 after the third process B3 and executing the second process B2 including the atoms formed during the third process B3; and process B5 of terminating the process B when the shortest interatomic distance thus calculated is exceeds the predetermined threshold. This method enables strikingly reducing the memory zone and amount of computation required for 3D QSAR analysis.
    • 三维定量结构 - 活动关系方法具有计算包含在虚拟空间中的多个分子中包含的各个原子的坐标的处理B1,计算每个原子与其它原子之间的原子间距离的处理B2,并且识别最短的原子间 由此计算的原子间距离和构成最短原子间距离的两个原子之间的距离; 从三维空间中删除具有最短原子间距离的两个原子的过程B3,并产生一个表示两个原子的加权平均坐标中要删除的两个原子的原子,当这样计算的最短原子间距离等于或 小于预定阈值; 在第三处理B3之后返回到第二处理B2并且执行包括在第三处理B3期间形成的原子的第二处理B2的处理B4; 以及当这样计算的最短原子间距离超过预定阈值时终止处理B的处理B5。 该方法可显着减少3D QSAR分析所需的存储区和计算量。
    • 7. 发明授权
    • Method and program for evaluating molecular similarity
    • 评估分子相似性的方法和程序
    • US06782323B2
    • 2004-08-24
    • US10133539
    • 2002-04-25
    • Takayuki Kotani
    • Takayuki Kotani
    • G01N3100
    • G06F19/705
    • A molecular similarity evaluation method has steps of: (a) obtaining an upper threshold and a lower threshold from one of a value specific to an atom included in a first molecule, a value specific to an atom included in a second molecule of which correlation with respect to the atom in the first molecule is to be evaluated, or another value obtained from these values; (b) calculating the correlation between the atom in the first molecule and the atom in the second molecule, using the upper and lower thresholds; and (c) evaluating the similarity between the first and second molecules based on the correlation obtained in the step (b).
    • 分子相似性评价方法具有以下步骤:(a)从包含在第一分子中的原子的特定值的值中获得上限阈值和下限阈值,对与第一分子相关的第二分子中包含的原子的特异性值 要评估第一分子中的原子,或从这些值获得的另一个值; (b)使用上限和下限计算第一分子中的原子与第二分子中的原子之间的相关性; 和(c)基于步骤(b)中获得的相关性来评估第一和第二分子之间的相似性。
    • 9. 发明授权
    • Benzothiazole derivatives
    • 苯并噻唑衍生物
    • US5900426A
    • 1999-05-04
    • US624746
    • 1996-03-27
    • Hiroki MuramotoKiyoshi FukudaTaisuke HasegawaKaoru OkamotoTakayuki Kotani
    • Hiroki MuramotoKiyoshi FukudaTaisuke HasegawaKaoru OkamotoTakayuki Kotani
    • C07D277/64A61K31/415
    • C07D277/64
    • Benzothiazole derivatives, pharmaceutically acceptable salts thereof, and therapeutic agents containing said compounds as an effective component possess a lipid lowering activity and are useful pharmaceuticals for the treatment of hyperlipemia. The lipid lowering agents are of the formula: ##STR1## wherein R.sub.1 is halogen, trifluoromethyl, acetamido or --OX.sub.1 ; X.sub.1 is hydrogen, alkyl or acyl; R.sub.2 is hydrogen, halogen, alkyl, hydroxyalkyl, trifluoromethyl, nitro, amino which may be substituted with alkyl or acyl, carboxy which may be esterified with alkyl, or --OX.sub.2 ; X.sub.2 is hydrogen, alkyl, acyl, carboxyalkyl which may be esterified with alkyl; n is an integer from 1 to 3 denoting the number of substituents R.sub.2 ; and plural R.sub.2 may be the same or different when n is 2 or 3; with the proviso that R.sub.1 is a group other than halogen when R.sub.2 is hydrogen. The benzothiazole derivatives and their pharmaceutically acceptable salts significantly decrease cholesterol, triglyceride and low-density lipoprotein in blood.
    • 苯并噻唑衍生物,其药学上可接受的盐和含有所述化合物作为有效成分的治疗剂具有降脂活性,并且是用于治疗高脂血症的有用药物。 降脂剂具有下式:其中R1是卤素,三氟甲基,乙酰氨基或-OX1; X1是氢,烷基或酰基; R 2是氢,卤素,烷基,羟基烷基,三氟甲基,硝基,可被烷基或酰基取代的氨基,可以被烷基或-OX 2酯化的羧基; X 2是可以被烷基酯化的氢,烷基,酰基,羧基烷基; n是1至3的整数,表示取代基R2的数目; 当n为2或3时,多个R2可以相同或不同; 条件是当R 2为氢时,R 1为卤素以外的基团。 苯并噻唑衍生物及其药学上可接受的盐显着降低血液中的胆固醇,甘油三酯和低密度脂蛋白。