公开(公告)号：EP2078019A2

公开(公告)日：2009-07-15

申请号：EP07844441.1

申请日：2007-10-19

申请人： N.V. Organon ,  Pharmacopeia, Inc.

发明人： NEAGU, Irina ,  ROUGHTON, Andrew ,  HO, Koc-Kan ,  DILLER, David ,  CHAN, Jui Hsiang ,  KINGSBURY, Celia ,  OHLMEYER, Michael ,  WIJKMANS, Jacobus Cornelis Henricus Maria ,  TEERHUIS, Neeltje Miranda ,  LOMMERSE, Johannes Petrus Maria

IPC分类号： C07D473/32 ,  A61K31/52 ,  A61P35/00

CPC分类号： C07D473/32

摘要： A chemical genus of purines, which are useful as PKCϑ inhibitors, is disclosed. The genus is represented by the formula (I); A representative example is: (II)

公开(公告)号：EP2084638A2

公开(公告)日：2009-08-05

申请号：EP07822487.0

申请日：2007-11-12

申请人： N.V. Organon

发明人： RIDDER, Lars.Olaf ,  WAGENER, Markus ,  LOMMERSE, Johannes Petrus Maria

IPC分类号： G06F19/00

CPC分类号： G06F19/702 ,  G06F19/12 ,  G06F19/703

摘要： The invention provides for a method for predicting potential metabolites for a compound, comprising the steps of receiving a target compound from a user applying a set of optimized reaction rules to said target compound to generate a list of potential metabolites and calculating a probability score for each product compound on said list of potential metabolites. The reaction set is optimized by starting from a starting set of reaction rules and replacing at least one reaction rule for a reaction center in said starting set of reaction rules by one, or preferably two or more new rules, which are defined to apply to a reaction of said reaction center, but now specifying or differentiating based on the structural environments of said reaction center, if at least one of said new rules has a higher probability score than the replaced reaction rule when the starting set of reaction rules and the optimized set of reaction rules are both tested with a database of known metabolites of compounds.