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OwnerGeorge M. Grass, Glen D. Leesman +3inventors
InventorsGEORGE M. GRASS, GLEN D. LEESMAN, DANIEL A. NORRIS, PATRICK J. SINKO, JOHN E. WEHRLI
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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.
An article of manufacture comprising a computer readable medium having computer readable program code embodied therein for simulating absorption of a compound in a mammal of interest, and having computer readable input/output system, computer readable simulation engine, and computer readable simulation model of one or more segments of a selected mammalian system having one or more physiological barriers to absorption of said compound based on a selected route of administration, said computer readable simulation model comprising as operably linked components:
The article of manufacture of claim I, wherein said mammalian system is selected from the group consisting of the gastrointestinal tract, the eye, the nose, the lung, the skin, and the brain.
A computer program product for simulating absorption of a compound in a mammal, and having computer readable program code input/output system, computer readable program code simulation engine, and computer readable program code simulation model of one or more segments of a selected mammalian system having one or more physiological barriers to absorption based on a selected route of administration, said computer readable program code simulation model comprising as operably linked components:
An article of manufacture comprising a computer readable medium having computer readable program code embodied therein for simulating a pharmacokinetic property of a compound in a mammal of interest, and having computer readable input/output system, computer readable simulation engine, and computer readable physiologic pharmacokinetic simulation model of one or more anatomical segments of a selected mammalian system, said computer readable physiologic pharmacokinetic simulation model comprising differential equations for calculating as a function of time the change in (i) a physiological parameter of one or more of said segments and (ii) a pharmacokinetic property comprising an absorption parameter of a compound relative to a selected route of administration, barrier to absorption and sampling site of one or more of said segments, wherein one or more of said differential equations is modified by a selectively optimized adjustment parameter;
A computer program product for simulating a pharmacokinetic property of a compound in a mammal of interest, and having computer readable program code input/output system, computer readable program code simulation engine, and computer readable program code physiologic pharmacokinetic simulation model of one or more anatomical segments of a selected mammalian system, said computer readable program code physiologic pharmacokinetic simulation model comprising differential equations for calculating as a function of time the change in (i) a physiological parameter of one or more of said segments and (ii) a pharmacokinetic property comprising an absorption parameter of a compound relative to a selected route of administration, barrier to absorption and sampling site of one or more of said segments, wherein one or more of said differential equations is modified by a selectively optimized adjustment parameter;
An article of manufacture comprising a computer readable medium having computer readable program code embodied therein for simulating a pharmacokinetic property of a compound in a mammal of interest, and having computer readable input/output system, computer readable simulation engine, and computer readable physiologic pharmacokinetic simulation model of at least two segments of a selected mammalian system of interest, said computer readable physiologic pharmacokinetic simulation model comprising as operably linked components:
A computer program product for simulating a pharmacokinetic property of a compound in a mammal of interest, and having computer readable program code input/output system, computer readable program code simulation engine, and computer readable program code physiologic pharmacokinetic simulation model of at least two segments of a selected mammalian system of interest, said computer readable program code physiologic pharmacokinetic simulation model comprising as operably linked components:
An article of manufacture comprising a computer readable medium having embodied therein a computer readable physiologic pharmacokinetic simulation model of one or more anatomical segments of a selected mammalian system, said computer readable physiologic pharmacokinetic simulation model comprising differential equations for calculating as a function of time the change in (i) a physiological parameter of one or more of said segments and (ii) a pharmacokinetic property comprising an absorption parameter of a compound relative to a selected route of administration, barrier to absorption and sampling site of one or more of said segments, wherein one or more of said differential equations is modified by a selectively optimized adjustment parameter.
An article of manufacture comprising a computer readable medium having embodied therein a computer readable physiologic pharmacokinetic simulation model of at least two segments of a selected mammalian system of interest, said computer readable physiologic pharmacokinetic simulation model comprising as operably linked components:
Dependencies are inferred from the claim text.