Only the choice of the PPI target is mandatory. If you don't fill the other fields, then those will not be used as a selection criteria.
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You can restrict your search to drug candidates by checking the appropriate box. In that case, only compounds that are presently in preclinical and clinical trials (according to MDDR march 2012) will be retrieved and no pharmacological criteria can be taken into account.
The tab below lists the min and max values of each descriptor and for the activity:
Activity (pXC50 is any of the following pKd, pKi, pIC50 or pEC50)
Partition coefficient octanol/water (AlogP)
Number of H Bond Donors
Number of H Bond Acceptors
Topological Polar Surface Area (TPSA)
Number of Rotatable Bonds
Number of Aromatic ring
Number of Carbon sp3 / number of Carbon (Fsp3)
Number of chiral centers
Note! Mouse over the filter's name to have more details about it and click on the below to read the help to fill the form !