Compound DataBases

All databases are in the office machine

DrugBank

• Path: /shared/data-nbdcalc01/BigLibraries/DrugBank/ligprep_DrugBankALL

• Compounds: 6837

• LigPrep: yes

ZINC-2019

• Path: /shared/data-nbdcalc01/BigLibraries/ZINC_3D_Stnd_InStock_pHMid_250_500M_2019

• Compounds: 10904248

• LigPrep: ?

Chemistrix

• Path: /shared/data-nbdcalc01/ChemistriX/VIRTUAL_BIUR_POR_MW/sdfs

• Compounds: 946224

• LigPrep: yes

Fragments

• Path: /shared/data-nbdcalc01/Databases/docking_glide/Fragments/fragments_clean_inStock_ligprep.sd

• Compounds: 51101

• LigPrep: yes

Macrocycles

• Path: /shared/data-nbdcalc01/Databases/docking_glide/Macrocycles/sdfs

• Compounds: Analyticon (5723), Asinex (7596), Chembridge(67337), Chemdiv(10726), PrincetonBio(6915) –> 100K compounds

• LigPrep: yes

Natural Products

• Path: /shared/data-nbdcalc01/Databases/docking_glide/Natural_products/sdfs

• Compounds: Asinex (741091), Chemdiv(32228), DiscoveryProbe(2063), Otawa (8523), Timtec (5564) –> 800K compounds

• LigPrep: yes