CCL: ADME predict software

 Sent to CCL by: Simon Cross []
 Dear Huajun, Molecular Discovery specialises in this area.
VolSurf creates a large range of molecular descriptors from 3D Molecular Interaction Fields (MIFs) produced by our software GRID, which are particularly relevant to ADME prediction and are also simple to interpret. An example would be the interaction energy moment descriptor between hydrophobic and hydrophilic regions, which is important for membrane permeability prediction. These can then be used with the provided chemometric tools to build statistical models. VolSurf also comes with a number of models that we have developed using both public and pharmaceutical data, including passive intestinal absorption, blood-brain barrier permeation, solubility, biopharmaceutical classification (combined solubility/permeability), protein binding, volume of distribution, hERG, and metabolic stability.
 So the purpose behind VolSurf is two-fold:
1. Use the descriptors and your own ADME data to build your own models (or add to the existing models)
 2. Use the models directly for prediction
In addition, we have the software MetaSite for predicting the site of metabolism for drug-like compounds, using Cytochrome P450 recognition (2C9, 2D6, 3A4, 1A2, 2C19) and chemical reactivity. Blocking such sites can optimise the metabolic profile, but also risks the creation of an inhibitor that binds but cannot be metabolised. MetaSite also predicts the functionality that is directing the site of metabolism, so this can be modified, lowering the potential risk of creating the potentially toxic inhibitor.
You can see more about these (and other) tools on our website
If you would like more information then I would recommend you contact our sales_at_moldiscovery_dot_com address.
 All the best,
 Dr Simon Cross
 Snr Scientist & Product Manager
 Molecular Discovery Ltd
 Fan,Huajun hjfana/ wrote:
 Hi all:
Could anyone tell me where I can find ADME prediction sofwre for a database or lists compouds in sdf format? I remember seeing such post here but I couldn't find in my email or ccl websit. Also, does anyone know if ADME database or libaray or something like that exists.
 Thanks! Huajun