2D structure alignment
Using the 2D structure alignment tool in StarDrop, define a substructure to perform a rigid alignment of molecules in the data set.
HTS promiscuity alerts model
Screen for HTS promiscuity with StarDrop HTS Promiscuity Alerts.
Topological Polar Surface Area – Including S and P
In J. Med. Chem., 2000, 43 (20), pp 3714–3717, Ertl et al. propose the calculation of two polar surface area values, the first reports the PSA…