Key Features
- Instant generation of in silico activity profiles for your compounds.
- In silico prediction of biological spectrum on single or multiple target families.
- Probability estimates for predicted activities for a better assessment of the activity spectrum.
- Uploading of SD files for batch generation of predictions.
- Improve decision making and risk reduction thus accelerating discovery projects.
- Optimize lead identification through in silico screening.
- Rapidly generate the in silico biological activity profile of your compound on different target families (GPCR, Kinase, Ion Channel, Nuclear Receptor, Protease).
- Detect potential off-target effects at the earliest stages of the drug discovery process.
- Save time by applying data you can trust, and which were used for training and validation of AurPASS
Key Benefits
AurPASS helps you:
References
1 - Filimonov D.A., Poroikov V.V. Probabilistic approach in activity prediction. In: Chemoinformatics Approaches to Virtual Screening. Eds. Alexandre Varnek and Alexander Tropsha. Cambridge (UK): RSC Publishing, 2008, 182-216.
2 Poroikov V.V., Filimonov D.A., Borodina Yu. V. et al. Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. J. Chem. Inform. Comput. Sci., 2000, 40, 1349-1355.
3 AurPASS Ion Channels: Preparation and validation. Available on demand.
4 Poroikov, V.V et al. PASS Biological activity spectrum predictions in the enhanced Open NCI Database browser. J. Chem. Inf. Comput. Sci. 2003, 43, 228-236.
5 Lagunin A., Filimonov D.A., Poroikov V.V. Multi-targeted natural products evaluation based on biological activity prediction with PASS. Cur. Phar. Des., 2010, 16, 1703-1717.