Method for predicting ADMET properties using Abbreviated Profile of Drugs (A-POD)
a technology of abbreviated profiles and drugs, applied in the field of computational drug discovery, can solve the problems of increased metabolism, difficulty in understanding ability for non-chemists, and the failure of half of all drugs in development to make it to the mark
Inactive Publication Date: 2013-05-09
HIREMATH CHAITANYA N
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Benefits of technology
The present invention introduces a new way to represent compound properties, called A-POD, which is useful in several ways during the design process of a new compound. It is easy to compare and analyze different properties using the numerical string representation, while the graphical representation provides a quick snapshot of the compound's properties and changes. The invention also demonstrates the value of A-POD in predicting adverse drug effects based on a few chemical properties alone. Overall, the invention offers a valuable tool for drug designers to make informed decisions and optimize the design process.
Problems solved by technology
However, this comprehension ability could be a challenge for a non-chemist.
It is estimated that around half of all drugs in development fail to make it to the market because of poor pharmacokinetics (Hodgson, 2001).
Higher lipophilicity of compounds leads to increased metabolism and poor absorption, along with an increased probability of binding to undesired hydrophobic macromolecules, thereby increasing the potential for toxicity (Pajouhesh & Lenz, 2005).
These in-silico prediction methods are mainly based on artificial neural networks; some of which are inaccurate, while others are time-consuming and are not practical.
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[0037]Abbreviated profile of drugs (A-POD), pronounced as A-pod, has been developed to better comprehend several of the important properties in a simple way. The numerical A-POD (NA-POD), pronounced as N-A-pod, is the string of numbers representing several relevant properties of compounds. NA-POD is computer friendly representation of the compound properties, similar to SMILES (Simplified Molecular Input Line Entry System) which is a line notation for representing the structure of molecules and reactions (Weininger, 1988). The graphical A-POD (GA-POD), pronounced as G-A-pod, is a visual representation of the selected compound properties. These two representations will aid in comprehending and visualizing the compound properties as a single entity. A-POD' s usefulness is demonstrated in qualitative prediction of the ADMET properties based on chemical properties.
[0038]Selection of Compounds
[0039]The compounds used for demonstration and analysis were selected based on the availability ...
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A novel numerical and graphical representation has been developed to better comprehend the physicochemical, biological and pharmacokinetic properties of drug-like compounds. Abbreviated profile of drug (A-POD) would help in considering and visualizing the various compound characteristics as one entity. The salient features of A-POD are: a unique way of representing the compound properties, computer friendly numerical string representation making comparison of any properties possible, graphical representation that gives a snapshot of properties and their relative changes, and its usefulness in qualitatively predicting the ADMET properties based on chemical properties alone. This simple yet powerful web-based tool is especially useful in comparing any two compounds at one time. A new therapeutic agent can be compared with the reference compound quickly and easily, by checking which properties are affected and finding out whether it possesses better drug-like properties.Keywords: Drug discovery, Pharmacokinetics, in-silico ADMET, Drug-like properties, ADMET prediction, Profile of drugs, A-POD
Description
CROSS-REFERENCE TO RELATED APPLICATIONS[0001]This divisional application claims the benefit of priority from U.S. patent provisional application No. 60 / 994,811, “Abbreviated Profile of Drugs (A-POD): A unique numerical and graphical representation for compound properties and its use in ADMET prediction”, filed on Sep. 22, 2007.[0002]This divisional application is related to the non-provisional application Ser. No. 12 / 209,319, “A method for providing a numerical and graphical Abbreviated Profile of Drugs (A-POD)”, filed on Sep. 12, 2008.BACKGROUND ART[0003]Blake J F (2000). Chemoinformatics—predicting the physicochemical properties of ‘drug-like’ molecules. Curr Opi Biotech. 11: 104-107.[0004]Ertl P et al. (2000). Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties. Med Chem. 43: 3714-3717.[0005]Ertl P et al. (2003). Web-based cheminformatics and molecular property prediction tool...
Claims
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IPC IPC(8): G06F19/12G16C20/30
CPCG06F19/704G06F19/12G06F19/708G16C20/30G16C20/80G16B5/00
InventorHIREMATH, CHAITANYA N.
OwnerHIREMATH CHAITANYA N