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1. 发明授权

US06542858B1 Pharmacokinetic-based drug design tool and method 失效
标题翻译：药代动力学药物设计工具及方法
公开(公告)号：US06542858B1
公开(公告)日：2003-04-01
申请号：US09320545
申请日：1999-05-26
申请人： George M. Grass , Glen D. Leesman , Daniel A. Norris , Patrick J. Sinko , John E. Wehrli
发明人： George M. Grass , Glen D. Leesman , Daniel A. Norris , Patrick J. Sinko , John E. Wehrli
IPC分类号： G06N300
CPC分类号： C40B30/02 , C40B50/02 , Y02A90/26
摘要： The present invention relates to a pharmacokinetic-based design and selection tool (PK tool) and methods for predicting absorption of an administered compound of interest. The methods utilize the tool, and optionally a separately operable component or subsystem thereof. The PK tool includes as computer-readable components: (1) input/output system; (2) physiologic-based simulation model of one or more segments of a mammalian system of interest having one or more physiological barriers to absorption that is based on the selected route of administration; and (3) simulation engine having a differential equation solver: The invention also provides methods for optimizing as well as enabling minimal input requirements a physiologic-based simulation model for predicting in vivo absorption, and optionally one or more additional properties, from either in vitro or in vivo data. The PK tool of the invention may be provided as a computer system, as an article of manufacture in the form of a computer-readable medium, or a computer program product and the like. Subsystems and individual components of the PK tool also can be utilized and adapted in a variety of disparate applications for predicting the fate of an administered compound. The PK tool and methods of the invention can be used to screen and design compound libraries, select and design drugs, as well as predict drug efficacy in mammals from in vitro and/or in vivo data of one or more compounds of interest. The PK tool and methods of the invention also finds use in selecting, designing, and preparing drug compounds, and multi-compound drugs and drug formulations (i.e., drug delivery system) for preparation of medicaments for use in treating mammalian disorders.
摘要翻译：本发明涉及基于药代动力学的设计和选择工具（PK工具）以及用于预测目标化合物的吸收的方法。该方法利用该工具，以及可选的单独可操作的组件或子系统。 PK工具包括计算机可读组件：（1）输入/输出系统; （2）基于所选择的给药途径的具有一种或多种吸收生理屏障的哺乳动物系统的一个或多个区段的基于生理学的模拟模型; 和（3）具有微分方程求解器的模拟引擎：本发明还提供用于优化并且能够实现最小输入要求的方法，用于从体外预测体内吸收和任选的一种或多种另外的性质的基于生理学的模拟模型或体内数据。本发明的PK工具可以作为计算机系统提供，作为计算机可读介质或计算机程序产品等形式的制品。 PK工具的子系统和各个组分也可以用于各种不同的应用中并用于预测给药化合物的命运。本发明的PK工具和方法可用于筛选和设计化合物库，选择和设计药物，以及从一种或多种感兴趣的化合物的体外和/或体内数据预测哺乳动物的药物功效。本发明的PK工具和方法还可用于选择，设计和制备用于制备用于治疗哺乳动物疾病的药物的药物化合物和多重复合药物和药物制剂（即药物递送系统）。

2. 发明授权

US06996473B2 Method for screening and producing compound libraries 失效
公开(公告)号：US06996473B2
公开(公告)日：2006-02-07
申请号：US09989533
申请日：2001-11-21
申请人： George M. Grass , Glen D. Leesman , Daniel A. Norris , Patrick J. Sinko , John E. Wehrli
发明人： George M. Grass , Glen D. Leesman , Daniel A. Norris , Patrick J. Sinko , John E. Wehrli
IPC分类号： G06N3/00 , G06N7/60 , G06F9/455
CPC分类号： C40B30/02 , C40B50/02 , Y02A90/26
摘要： A secondary compound library produced by a method of screening a compound library or portion thereof by absorption is provided. The method includes a step (i) that screens a primary compound library or portion thereof having a plurality of test samples containing isolated compounds or isolated mixtures of compounds per test sample by generating an in vivo absorption profile for each of the test samples from initial dose data and from in vitro bioavailability data comprising permeability and solubility data for each of the test samples, wherein the absorption profile includes at least one of rate of absorption, extent of absorption, and concentration of a test sample. Step (ii) produces a secondary compound library that includes at least one compound from the primary compound library having a desired absorption profile.

3. 发明授权

US06647358B2 Pharmacokinetic-based drug design tool and method 失效
标题翻译：药代动力学药物设计工具及方法
公开(公告)号：US06647358B2
公开(公告)日：2003-11-11
申请号：US09320371
申请日：1999-05-26
申请人： George M. Grass , Glen D. Leesman , Daniel A. Norris , Patrick J. Sinko , John E. Wehrli
发明人： George M. Grass , Glen D. Leesman , Daniel A. Norris , Patrick J. Sinko , John E. Wehrli
IPC分类号： G06N300
CPC分类号： C40B30/02 , C40B50/02 , Y02A90/26
摘要： The present invention relates to a pharmacokinetic-based design and selection tool (PK tool) and methods for predicting absorption of an administered compound of interest. The methods utilize the tool, and optionally a separately operable component or subsystem thereof. The PK tool includes as computer-readable components: (1) input/output system; (2) physiologic-based simulation model of one or more segments of a mammalian system of interest having one or more physiological barriers to absorption that is based on the selected route of administration; and (3) simulation engine having a differential equation solver. The invention also provides methods for optimizing as well as enabling minimal input requirements a physiologic-based simulation model for predicting in vivo absorption, and optionally one or more additional properties, from either in vitro or in vivo data. The PK tool of the invention may be provided as a computer system, as an article of manufacture in the form of a computer-readable medium, or a computer program product and the like. Subsystems and individual components of the PK tool also can be utilized and adapted in a variety of disparate applications for predicting the fate of an administered compound. The PK tool and methods of the invention can be used to screen and design compound libraries, select and design drugs, as well as predict drug efficacy in mammals from in vitro and/or in vivo data of one or more compounds of interest. The PK tool and methods of the invention also finds use in selecting, designing, and preparing drug compounds, and multi-compound drugs and drug formulations (i.e., drug delivery system) for preparation of medicaments for use in treating mammalian disorders.
摘要翻译：本发明涉及基于药代动力学的设计和选择工具（PK工具）以及用于预测目标化合物的吸收的方法。该方法利用该工具，以及可选的单独可操作的组件或子系统。 PK工具包括计算机可读组件：（1）输入/输出系统; （2）基于所选择的给药途径的具有一种或多种吸收生理屏障的哺乳动物系统的一个或多个区段的基于生理学的模拟模型; 和（3）具有微分方程求解器的模拟引擎。本发明还提供用于优化的方法以及实现最小输入需求，用于从体外或体内数据预测体内吸收以及任选的一种或多种另外的性质的生理学模拟模型。本发明的PK工具可以作为计算机系统提供，作为计算机可读介质或计算机程序产品等形式的制品。 PK工具的子系统和各个组分也可以用于各种不同的应用中，用于预测给药化合物的命运。本发明的PK工具和方法可用于筛选和设计化合物库，选择和设计药物，以及从一种或多种感兴趣的化合物的体外和/或体内数据预测哺乳动物的药物功效。本发明的PK工具和方法还可用于选择，设计和制备用于制备用于治疗哺乳动物疾病的药物的药物化合物和多重复合药物和药物制剂（即药物递送系统）。

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