Difference between revisions of "SB2021.v1"

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Latest revision as of 01:22, 19 November 2021

For more Rizzo Lab downloads: Rizzo Lab Downloads

SB2021 Docking Database [2021.11.19 Initial Release]

SB2021 is an updated release of the SB2012 docking validation database. The database has been updated to contain 1,172 protein-ligand complexes including addition protein structures bound to approved drug molecules, and new/ expanded sets of crossdocking families. Additionally 5 systems formerly in SB2012 have been removed as they did not align with the high quality standards of the set. Please refer to the publication "Docking Validation Resources: Protein Family and Ligand Flexibility Experiments" for information regarding structure preparation. The base version of the database is presented as Receptors, Ligands and Spheres, which is applicable to any docking program. The spheres and grids are meant to be used with any version of the DOCK program.


SB2021 is an on-going project.

Resource Filename
Receptors, Ligands and Spheres 2021_11_19.lig_rec_sph.tar.gz
Energy and Bump Grids 2021_11_19.grid_files.tar.gz
List of all systems (N = 1,172) clean.systems.all

SB2021 Protein Families

Here are text files of systems in the database broken up by protein target. (Only targets with <=8 structures are shown.)

Resource
ABL_Kinase N= 24
Acetylcholinesterase N= 20
Adenosine_Deaminase N= 8
Beta_Trypsin N= 29
Carbonic_Anhydrase N= 31
Carboxypeptidase_A N= 8
CDK N= 10
Coagulation_Factor_Xa N= 43
COX N= 9
EGFR N= 15
Estrogen_Receptor N= 47
HIV_Protease N= 66
HIV_Reverse_Transcriptase N= 27
HMG_CoA_Reductase N= 19
Hsp_90 N= 13
IGF1_R N= 9
LpxC N= 33
Lysozyme N= 14
MMP N= 16
Neuraminidase N= 44
Phosphodiesterase N= 17
PPAR_Kinase N= 21
Protein_Tyrosine_Phosphatase N= 20
Ribonuclease_A N= 14
Streptavidin N= 8
T4_Lysozyme N= 13
Thermolysin N= 26
Thrombin N= 40
Thymidylate_Synthase N= 14
Trypsin N= 46
Vitamin_D_Nuclear_Receptor N= 38