UM-BBD Pathway Prediction System
Purpose and ScopeThe PPS predicts plausible pathways for microbial degradation of chemical compounds. Predictions use biotransformation rules, based on reactions found in the UM-BBD database or in the scientific literature. A list of all rules is available.
PPS predictions are most accurate for compounds that are:
UseFirst, either draw the compound whose degradation is to be predicted (click ? for drawing help) and click "Write SMILES", or enter a SMILES string. Next, click "Continue".
This system uses Chemaxon's MarvinSketch Java applet as its chemical drawing plugin. SMILES string format is described on the SMILES Home Page from Daylight Chemical Information Systems, Inc. For example, a SMILES string for Benzyl Alcohol is "OCc1ccccc1". Other example SMILES strings are found on the Agricultural s-Triazines page.
Choose to see all predicted biotransformations, or only those more likely to occur exposed to air (aerobic likelihood "neutral" or above). Biotransformations are assigned aerobic likelihood by two or more biodegradation experts. Standard conditions assumed for aerobic biotransformations are: exposed to air, in moist soil or water, at neutral pH, 25°C, with no competing or toxic other compounds.