Draw in the molecule or cut and paste a SMILES string into the panel displayed with the Open tool.
Enter your email address. If you enter the wrong address you won't get any results!
Check that your happy with the molecule option filters
Click the Submit button.
If the starting molecule is not drug-like (ie fails the THINK standard drug-like criteria) then it will be rejected (and reported as such).
When drawing a 6,5 fused aromatic system, such as indole, it is best to drop the cyclopentadiene ring first and fuse benzene to it.
Following the reverse steps results in strange bond orders which would need to be corrected prior to submitting the request.
Many molecules which are predicted to bind are not confirmed as inhibitors experimentally. There can be many reasons for this not least
that the calculations ignore energy changes associated with solvation and desolvation.