1,558
DFT Calculated Ligands
300,000+
ML calculated Ligands
576
unique substituents
190
DFT-level descriptors
21,437
unique conformers
13.8
average conformers per ligand
This site is maintained by The Molecular Sciences Software Institute (MolSSI)and the Center for Computer Assisted Synthesis (CCAS).
MolSSI is Funded by the National Science Foundation OAC-1547580 and CHE-2136142. CCAS is Funded by the National Science Foundation CHE–2202693.
