All ligand libraries are on Minerva in the directory /sc/orga/projects/liglib. The following libraries are available:

• FDA-approved drugs (F)
• The so-called small library of ca 12,000 small moelcules (S)
• The so-called large library of ca 100,000 moelcules (L)
• A library of ca 12,000 likely GPCR ligands (GPCR)
• A library of ca 36,000 fragment-like small molecules (from ZINC)
• A library of ca 256,000 small molecules (from NCI)
• A library of ca 5 million small molecules ('Clean leads' from ZINC)
• A library of ca 10 million small molecules ('Clean druglike' from ZINC)
• A library of 214 toxin molecules

File/directory name	Library	Format
FDA.smi	FDA	Single file of SMILES strings
FDA_2k_chir_pdbqt	FDA	Directory of .pdbqt files
e-Drug3D_1790.mol2	FDA, from e-LEA3D	Single file of ligands in .mol2 format
CHEMBR_chir_opt_pdbqt	MSSM Small	Directory of .pdbqt files
CHEMBR_opt_agg.mol2	MSSM Small	Single file of ligands in .mol2 format
FSL.mol2	Combined FDA, MSSM Small and Large	Single file of ligands in .mol2 format
FSL_mol2	Combined FDA, MSSM Small and Large	Directory of .mol2 files
FSL_pdbqt	Combined FDA, MSSM Small and Large	Directory of .pdbqt files
FSL_pdbqt_sd*	Combined FDA, MSSM Small and Large	Directory of .pdbqt files
GPCR.smi	GPCR ligand	Single file of SMILES strings
GPCR_agg.mol2	GPCR ligand	Single file of ligands in .mol2 format
GPCR_mol2	GPCR ligand	Directory of .mol2 files
shards_agg.mol2	Fragment-like ligand	Single file of ligands in .mol2 format
shards_mol2	Fragment-like ligand	Directory of .mol2 files
shards_pdbqt	Fragment-like ligand	Directory of .pdbqt files
NCI_mol2	NCI	Directory of .mol2 files
ZINC_Clean_Leads_smi	Clean Lead database from ZINC	SMILES strings of the ligands
ZINC_Clean_Leads	Clean Lead database from ZINC	Flexi-base (for DOCK) of ligands
ZINC_Clean_Leads_sdf	Clean Lead database from ZINC	.sdf files (gzipped) of the ligands
ZINC_clean_druglike_smi	Clean druglike database from ZINC	SMILES strings of the ligands
ZINC_clean_druglike_sdf	Clean druglike database from ZINC	.sdf files (gzipped) of the ligands
ZINC_all_sdf	All ligand from ZINC	.sdf files (gzipped) of the ligands
ZINC_all_smi	All ligand from ZINC	SMILES strings of the ligands
ZINC_lead_like_sdf	Clean leadlike database from ZINC	.sdf files (gzipped) of the ligands
ZINC_lead_like	Clean leadlike database from ZINC	Flexi-base (for DOCK) of ligands
toxin.mol2	Library of 214 toxin molecules	Single file of ligands in .mol2 format
toxin_mol2	Library of 214 toxin molecules	Directory of .mol2 files
toxin_pdbqt	Library of 214 toxin molecules	Directory of .pdbqt files

^* Directories whose name ends with _sd contain subdirectories of ligands organized as follows:

• For a directory D_sd the ligands will be in subdirectories D_sd_1, D_sd_2, ...
• There is a file D_sd.dir that lists the name of all subdirectories
• There is a file D_sd.list that lists the name of all the files, e.g., D_sd_1/file.sdf, etc.