| 摘要 |
The present invention relates to a pharmacokinetic-based design and selectio n tool (PK tool) and methods for predicting absoption of an administered compound of interest. The methods utilize the tools, 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-base d simulation model for predicting in vivo absorption, and optionally one or mo re 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 al so 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 an d 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 o f the invention also find use in selecting, designing, and preparing drug compounds, and multi-compound drugs and drug formulations (i.e., drug delive ry system) for preparation of medicaments for use in treating mammalian disorde rs. |
