专利快速检索-快速检索全球专利，免费商用专利数据库-IPRDB

1. 发明授权

US6107324A 5-HT2A receptor inverse agonists 有权
标题翻译：非内源性，组成型激活的人类5-羟色胺受体及其小分子调节剂
公开(公告)号：US6107324A
公开(公告)日：2000-08-22
申请号：US292071
申请日：1999-04-14
申请人： Dominic P. Behan , Derek T. Chalmers , Richard J. Foster , Robert C. Glen , Michael S. Lawless , Chen W. Liaw , Qian Liu , Joseph F. Russo , Julian R. Smith , William J. Thomsen
发明人： Dominic P. Behan , Derek T. Chalmers , Richard J. Foster , Robert C. Glen , Michael S. Lawless , Chen W. Liaw , Qian Liu , Joseph F. Russo , Julian R. Smith , William J. Thomsen
IPC分类号： C12N15/09 , A61K31/415 , A61K31/4155 , A61K31/4427 , A61K31/4433 , A61K31/4439 , A61P1/00 , A61P9/00 , A61P25/00 , A61P29/00 , A61P43/00 , C07D231/12 , C07D231/16 , C07D401/12 , C07D409/12 , C07H21/04 , C07K14/705 , C12Q1/02
CPC分类号： C07D231/12 , C07D231/16 , C07D409/12 , C07K14/70571
摘要： Disclosed herein is a new class of pyrazole compounds which act at the 5HT.sub.2A receptors.
摘要翻译：本文公开的是一类新的在5HT2A受体上起作用的吡唑化合物。

2. 发明授权

US07212951B1 Method for characterizing and analyzing 3-D shapes of molecules utilizing steric multiplets 有权
标题翻译：表征和分析利用立体多重峰的分子三维形状的方法
公开(公告)号：US07212951B1
公开(公告)日：2007-05-01
申请号：US10926781
申请日：2004-08-25
申请人： Edmond Abrahamian , Robert D. Clark , Peter Fox , Essam Metwally
发明人： Edmond Abrahamian , Robert D. Clark , Peter Fox , Essam Metwally
IPC分类号： G06F19/00
CPC分类号： G06F19/705 , G06F19/706
摘要： Steric features inherent in the three dimensional disposition of atoms in molecules can be represented as multiplets using a defined set of steric descriptors. The resulting multiplets can be encoded in a compressed form of bitstring known as a bitmap. Such bitmaps can be generated in compressed form and used to compare individual conformers or ensembles of conformers of molecules to each other without decompression. Such comparisons are useful in molecular similarity analysis, in molecular diversity analysis, in database searching, and in conformational analysis.
摘要翻译：分子中原子的三维排列固有的空间特征可以使用定义的空间描述符集来表示为多重峰。所得到的多重可以被编码成被称为位图的bitstring的压缩形式。这样的位图可以以压缩形式产生，并且用于将分子的构象异构体或组合彼此相互比较而不减压。这种比较在分子相似性分析，分子多样性分析，数据库检索和构象分析中都是有用的。

3. 发明授权

US07184893B2 Method for selecting an optimally diverse library of small molecules based on validated molecular structural descriptors 有权
标题翻译：基于经验证的分子结构描述符选择小分子的最佳多样文库的方法
公开(公告)号：US07184893B2
公开(公告)日：2007-02-27
申请号：US09776708
申请日：2001-02-05
申请人： Richard D. Cramer , Robert D. Clark
发明人： Richard D. Cramer , Robert D. Clark
IPC分类号： G01N33/48 , G06F7/00 , G06G7/48
CPC分类号： C40B50/02 , B01J2219/007 , C40B30/02 , G06F19/704 , Y10S707/99943
摘要： The use for biological screening purposes of a subset (library) of a large combinatorially accessible chemical universe increases the efficiency of the screening process only if the subset contains members representative of the total diversity of the universe. In order to insure inclusion in the subset of molecules representing the total diversity of the universe under consideration, valid molecular descriptors which quantitatively reflect the diversity of the molecules in the universe are required. A unique validation method is used to examine both a new three dimensional steric metric and some prior art metrics. With this method, the relative usefulness/validity of individual metrics can be ascertained from their application to randomly selected literature data sets. By the appropriate application of validated metrics, the method of this invention selects a subset of a combinatorial accessible chemical universe such that the molecules of the subset are representative of all the diversity present in the universe and yet do not contain multiple members which represent the same diversity (oversample). The use of the neighborhood definition of a validated metric may also be used to combine (without oversampling the same diversity) any number of combinatorial screening libraries.
摘要翻译：用于大型组合可访问化学宇宙的子集（库）的生物筛选目的仅在子集包含代表宇宙总体多样性的成员时提高筛选过程的效率。为了确保包含在表示所考虑的宇宙总体多样性的分子子集中，需要定量反映宇宙中分子多样性的有效分子描述符。一种独特的验证方法用于检查新的三维空间度量和一些现有技术的度量。使用这种方法，可以从其应用于随机选择的文献数据集中确定各个度量的相对有用性/有效性。通过适当应用经验证的度量，本发明的方法选择组合可访问化学宇宙的子集，使得该子集的分子代表存在于宇宙中的所有分集，但不包含表示相同的多个成员多样性（过度抽样）。使用验证度量的邻域定义也可以用于组合（不过采样相同的多样性）任意数量的组合筛选库。

4. 发明授权

US5751605A Molecular hologram QSAR 失效
标题翻译：分子全息图QSAR
公开(公告)号：US5751605A
公开(公告)日：1998-05-12
申请号：US698040
申请日：1996-08-15
申请人： John Robert Hurst , Trevor William Heritage
发明人： John Robert Hurst , Trevor William Heritage
IPC分类号： C07K1/00 , G06F17/50 , G06F19/00
CPC分类号： C07K1/00 , G06F19/704
摘要： A new computer implemented method for discovering structure-activity relationships has been discovered which utilizes weighted 2D fingerprints in conjunction with the PLS statistical methodology. This method produces a robust QSAR technique that can be automated. In addition, the MOLECULAR HOLOGRAM QSAR technique generates high quality QSAR models that are in many cases as good as or better than models arising from use of more complex and time consuming techniques such as CoMFA or Apex-3D.
摘要翻译：已经发现用于发现结构 - 活动关系的新的计算机实现方法利用加权的2D指纹与PLS统计方法结合。该方法产生可以自动化的强大的QSAR技术。此外，分子HOLOGRAM QSAR技术生成高质量的QSAR模型，在许多情况下，与使用更复杂和耗时的技术（如CoMFA或Apex-3D）产生的模型一样好或更好。

你已经成功收藏专利！

检索式保存成功!

IPRDB

热门服务

关于我们

友情链接

联系方式