AI Article Synopsis
- The PASS program has been applied to approximately 250,000 compounds from the NCI Open Database, leading to the integration of over 64 million predictions in the Enhanced NCI Database Browser.
- A total of 565 types of biological activities are predicted, covering areas like pharmacological effects, mechanisms of action, and toxicities.
- Users can perform complex searches using predicted activity probabilities combined with criteria such as physicochemical properties and structural fragments.
Article Abstract
The application of the program PASS (Prediction of Activity Spectra for Substances) to about 250 000 compounds of the NCI Open Database and the incorporation of over 64 million PASS predictions in the Enhanced NCI Database Browser are described. A total of 565 different types of activity are included, encompassing general pharmacological effects, specific mechanisms of action, known toxicities, and others. Application of this Web-based service to prediction of activities of the kinds "Angiogenesis inhibitor," "Antiviral (HIV)", and a set of activities that can be associated with antineoplastic action are reported. For this latter data set, a very substantial enrichment over random selection was found in the PASS predictions. It is shown how the user can conduct complex searches by combining ranges of PASS-predicted probabilities of compounds to be active or to be inactive, respectively, with, e.g., value ranges of physicochemical parameters, presence or absence of particular substructural fragment, and other search criteria.
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| http://dx.doi.org/10.1021/ci020048r | DOI Listing |
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