The supporting systems
There are two program systems to support the prediction models: molecular handling template library (MHTL) and Antechamber. The basic functions of these two systems are to input and ouput molecules with different formats, define atom types, interpret SMILES and perform substructural search.
• Molecular Objects and Relevant Templates (MORT) (Link)
• Antechamber (Link)
The prediction models
Now, four prediction models are released, including logP, logS, logBB and bioavailability. The databases for developing these four databases can be obtained from the ADME-related databses page.
• logP prediction model (Link)
• logS prediction model (Link)
• logBB prediction model
• Bioavailability prediction model (Link)
Note: Now only the logS prediction model was released, and the other three models are being rewritten based on the MORT library. We will release the other three prediction models as soon as possible. Very sorry.
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