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Background

Abbreviated Profile of Drugs (APOD) is a decision and prediction method for drug discovery. It is simple, instantaneous, and empowering. The salient features of APOD are: A unique way of representing the compound properties A computer friendly numerical string representation making comparison of any properties possible A graphical representation that gives a snapshot of properties and their relative changes, and Its importance in prediction of absorption, distribution, metabolism, excretion, and toxicity (ADMET) characteristics of a compound, based on a few chemical properties alone, directly into the APOD representation. The chemical molecules have a shape or structure and possess some characteristic properties. There has been a short text representation for structure called SMILES (simplified molecular input line entry specification). Do we have a similar representation for chemical properties? No, not until APOD. The SMILES and APOD are two sides of the same coin, both are linear notations related to the molecule. The former is a linguistic construct of structure where as the later is a mathematical construct of properties. Both are compact and computer friendly. Currently, a large number of descriptors are used to predict the ADMET properties. The prediction methods are time-consuming and not practical. Therefore, a simple and quick method to predict ADMET properties from chemical properties is needed for an effective drug design. It is important to note that the chemical properties may or may not be sufficiently independent of the others. Hence, a small change in one property may effect one or more other properties. How do we know which properties have changed? Again, only APOD representation has the answer. If the drug discovery is going in the right direction, you could probably continue to make more changes to the properties in indicated direction. Traditional laboratory-based ADMET determination in animals is slow and expensive. Moreover, the results cannot be directly compared in humans, thereby steering the drug discovery away from an ideal path. There is a wealth of isolated pharmacokinetic knowledge available. However, to date it has not been integrated in the drug discovery process. APOD brings physiochemical properties and pharmacokinetics properties under one roof. For the first time, the APOD representation and ADMET prediction have been seamlessly integrated in small molecule drug discovery. The APOD, a novel web-based tool, is not only a valuable "add-on" to the standard property calculations but also a quick and qualitative predictor of ADMET which aids in the day-to-day drug design efforts.

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Chaitanya N. Hiremath (2007) Abbreviated Profile of Drugs (A-POD): A unique numerical and graphical representation for compound properties and its use in ADMET prediction, IJIB, 1(1), 44-50. (DOAJ)

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