Claims
- 1. A method for determining the oral bioavailablity of a test molecule using SIMCA, comprising:
providing at least one descriptor for a test molecule; allowing SIMCA to determine the classification of said test molecule, thus determining the oral bioavailability of said test molecule.
- 2. The method of claim 1, wherein at least four descriptors are provided.
- 3. The method of claim 2, wherein at least eight descriptors are provided.
- 4. The method of claim 3, wherein at least twelve descriptors are provided.
- 5. The method of claim 4, wherein at least twenty descriptors are provided.
- 6. The method of claim 5, wherein at least thirty descriptors are provided.
- 7. The method of claim 1, wherein at least one of said descriptors is selected from the group consisting of VOL, ATOMS, HHET, P, C, HBH, ZFIHET, ZHBH, and ZH.
- 8. The method of claim 1, wherein at least one of said descriptors is selected from the group consisting of MOB, EB, H, O, HBD, ZATOMS, ZC, ZO, ZHBA, ZHBD, and MORPHOLINE.
- 9. The method of claim 1, wherein at least one of said descriptors is selected from the group consisting of POLI, MOA, N, F, I, RING., HBA, ZN, MLOGP, HYDROXYL, and CF3.
- 10. The method of claim 1, wherein at least one of said descriptors is selected from the group consisting of EA, S, CL, BR, AMIDE, ACID, METHYL, METHOXY, PIPERDINE, PIPERAZINE, SULFONAMIDE, and PHENOL.
- 11. The method of claim 1, wherein said classification is divided into two or more classes based on oral bioavailability.
- 12. The method of claim 11, wherein said classification is divided into three or more classes.
- 13. The method of claim 12, wherein said classification is divided into three classes.
- 14. The method of claim 13, wherein the classes are 0-20%; 21-79%; and 81-100%.
- 15. The method of claim 1, wherein said classification is derived from a training set of ten or more compounds.
- 16. The method of claim 1, wherein said descriptor is a molecular orbital descriptor.
- 17. The method of claim 1, wherein said descriptor is a size based descriptor.
- 18. The method of claim 1, wherein said test molecule is not pre-classified according to structural class.
- 19. The method of claim 1, wherein the target tissue is the brain or central nervous system.
- 20. The method of claim 1, wherein the target tissue is blood accessible.
RELATED APPLICATIONS
[0001] This application claims priority to U.S. S. No. 60/318,580, entitled “Computational Method for Determining Oral Bioavailability,” filed on Sep. 10, 2001, the entire contents of which are hereby incorporated herein by reference.
Provisional Applications (1)
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Number |
Date |
Country |
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60318580 |
Sep 2001 |
US |