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== SB2010 Docking Database [2010.05.19 Initial Release]==
+
*[[DGHYD]] Hydration Testset (N=513 systems)
 +
**Database of small molecules with experimental free energies of hydration to test implicit solvation models.  See reference:
 +
**Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods:  Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. ''J. Chem. Theory Comput.'', '''2006''', ''2'', 128-139  [http://pubs.acs.org/doi/abs/10.1021/ct050097l]
  
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. SB2010 is an on-going project; more structures and related resources will be added in the future.
 
  
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%"
+
*[[SB2010]] Docking Testset (N=780 systems)
|- style="background:lightblue"
+
**Database and sample input files to test pose reproduction and crossdocking.  See reference:  
! style="width:50%" !|Resource
+
**Mukherjee, S.; Balius, T.E.; Rizzo, R. C. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. ''J. Chem. Inf. Model'', '''2010''', ''50'', 1986-2000  [http://pubs.acs.org/doi/abs/10.1021/ci1001982]
! style="width:50%" !|Filename
 
|-
 
|  Receptors, Ligands and Spheres
 
|| [http://george.ams.sunysb.edu/SB2010/SB2010.05.19_rec.lig.sph.tar.gz SB2010.05.19_rec.lig.sph.tar.gz]
 
|-
 
|  Energy and Bump Grids
 
|| [http://george.ams.sunysb.edu/SB2010/2010.09.13_grids.tar.gz 2010.09.13_grids.tar.gz]
 
|-
 
|}
 
  
Note: The energy and bump grids are binary files. These were generated on an Intel Xeon, and should work fine in most cases. Some platforms (e.g. ibm aix) use a different endian ordering and would require the grids to be regenerated.
 
  
== DOCK Input Files ==
+
*[[SB2012]] Docking Testset (Expanded version of SB2010, N=1043 systems)
 
+
**Database and sample input files to test pose reproduction and crossdocking.
These are the DOCK input files used to evaluate the database.
 
 
 
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%"
 
|- style="background:lightblue"
 
! style="width:50%" !|Resource
 
! style="width:50%" !|Filename
 
|-
 
|  Rigid (RGD)
 
|| [http://george.ams.sunysb.edu/SB2010/RGD.in RGD]  
 
|-
 
|  Fixed Anchor (FAD)
 
|| [http://george.ams.sunysb.edu/SB2010/FAD.in FAD]
 
|-
 
|  Flexible Ligand (FLX)
 
|| [http://george.ams.sunysb.edu/SB2010/FLX.in FLX]
 
|}
 
 
 
 
 
== SB2010 Ligand Flexibility Subsets ==
 
 
 
The '''Flexibility Subset Lists''' divide the database into three subsets to allow benchmarking of docking programs across three ligand flexibility ranges.
 
 
 
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%"
 
|- style="background:lightblue"
 
! style="width:50%" !|Resource
 
! style="width:50%" !|Filename
 
|-
 
|  7 or less
 
|| [http://george.ams.sunysb.edu/SB2010/7orless.txt 7orless]
 
|-
 
|  8 to 15
 
|| [http://george.ams.sunysb.edu/SB2010/8to15.txt 8to15]
 
|-
 
|  15+
 
|| [http://george.ams.sunysb.edu/SB2010/15+.txt 15+]
 
|-
 
|  All Systems
 
|| [http://george.ams.sunysb.edu/SB2010/all.txt all]
 
|}
 
 
 
 
 
== SB2010 Protein Families [2010.05.19 Initial Release] ==
 
 
 
 
 
The 25 large protein families in the database are presented as subsets below. Another 25 smaller families (i.e less than 7 members) are also present in the database.
 
 
 
 
 
{| border="1" cellpadding="3" cellspacing="0" style="background:white; text-align:left; width:50%"
 
! style="width:40%" !| Protein Family
 
! style="width:10%" !| Size
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/REVERSE_TRANSCRIPTASE HIV RT]
 
| 21
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/FACTOR_XA Factor Xa]
 
| 41
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/NEURAMINIDASE Neuraminidase]
 
| 43
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/SIALIDASE Sialidase]
 
| 11
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/RIBONUCLEASE_T1 Ribonuclease T1]
 
| 7
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/OMP_DECARBOXYLASE OMP Decarboxylase]
 
| 7
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/ESTROGEN_RECEPTOR Estrogen Receptor]
 
| 45
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/T4_LYSOZYME T4 Lysozyme]
 
| 13
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/BETA-TRYPSIN Beta Trypsin]
 
| 29
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/STREPTAVIDIN Streptavidin]
 
| 8
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/THROMBIN Thrombin]
 
| 37
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/TYROSINE_PHOSPHATASE Tyrosine Phosphatase]
 
| 20
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/HMG_COA_REDUCTASE HMG COA Reductase]
 
| 20
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/RIBONUCLEASE_A Ribonuclease A]
 
| 14
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/TRYPSIN Alpha Trypsin]
 
| 46
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/COX COX]
 
| 7
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/ACETYLCHOLINESTERASE Acetylcholinesterase]
 
| 19
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/HIV_PROTEASE HIV Protease]
 
| 60
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/THERMOLYSIN Thermolysin]
 
| 26
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/CARBOXYPEPTIDASE_A Carboxypeptidase A]
 
| 8
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/MMP Matrix Metalloprotease]
 
| 14
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/LYSOZYME Egg Lysozyme]
 
| 14
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/PHOSPHOLIPASE_A2 Phospholipase A2]
 
| 15
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/THYMIDYLATE_SYNTHASE Thymidylate Synthase]
 
| 12
 
|-
 
| [http://george.ams.sunysb.edu/SB2010/families.large/CARBONIC_ANHYDRASE Carbonic Anhydrase]
 
| 29
 
|}
 
 
 
 
 
== Aligned Families ==
 
 
 
Alignment for 5 protein families are presented. Each receptor was aligned to the first PDB code in the corresponding family list above. The same transformation was then applied to the ligand. Since energy and bump grids for the aligned receptors are also included, these files are fairly large (300MB-1.4GB).
 
 
 
{| border="1" cellpadding="8" cellspacing="0" style="background:white; text-align:left; width:60%"
 
|- style="background:lightblue"
 
! style="width:25%" !|Aligned Family
 
! style="width:25%" !|Family+Grids
 
! style="width:25%" !|Clash Matrix
 
! style="width:25%" !|Clash List
 
|-
 
|| [http://george.ams.sunysb.edu/SB2010/CARBONIC_ANHYDRASE_rec.lig.tar.gz Carbonic Anhydrase]
 
|| [http://george.ams.sunysb.edu/SB2010/CARBONIC_ANHYDRASE.tar.gz Carbonic Anhydrase]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/CARBONIC_ANHYDRASExtalmin.1000iter-tether10ENERGYbw.png Matrix]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/CARBONIC_ANHYDRASExtalmin.1000iter-tether10ENERGYclashes.txt Clash List]
 
|-
 
|| [http://george.ams.sunysb.edu/SB2010/HIV_PROTEASE_rec.lig.tar.gz HIV Protease]
 
|| [http://george.ams.sunysb.edu/SB2010/HIV_PROTEASE.tar.gz HIV Protease]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/HIV_PROTEASExtalmin.1000iter-tether10ENERGYbw.png Matrix]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/HIV_PROTEASExtalmin.1000iter-tether10ENERGYclashes.txt Clash List] 
 
|-
 
|| [http://george.ams.sunysb.edu/SB2010/NEURAMINIDASE_rec.lig.tar.gz Neuraminidase] 
 
|| [http://george.ams.sunysb.edu/SB2010/NEURAMINIDASE.tar.gz Neuraminidase] 
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/NEURAMINIDASExtalmin.1000iter-tether10ENERGYbw.png Matrix]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/NEURAMINIDASExtalmin.1000iter-tether10ENERGYclashes.txt Clash List]
 
|-
 
|| [http://george.ams.sunysb.edu/SB2010/REVERSE_TRANSCRIPTASE_rec.lig.tar.gz Reverse Transcriptase] 
 
|| [http://george.ams.sunysb.edu/SB2010/REVERSE_TRANSCRIPTASE.tar.gz Reverse Transcriptase] 
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/REVERSE_TRANSCRIPTASExtalmin.1000iter-tether10ENERGYbw.png Matrix]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/REVERSE_TRANSCRIPTASExtalmin.1000iter-tether10ENERGYclashes.txt Clash List]
 
|-
 
|| [http://george.ams.sunysb.edu/SB2010/THERMOLYSIN_rec.lig.tar.gz Thermolysin]
 
|| [http://george.ams.sunysb.edu/SB2010/THERMOLYSIN.tar.gz Thermolysin]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/THERMOLYSINxtalmin.1000iter-tether10ENERGYbw.png Matrix]
 
|| [http://george.ams.sunysb.edu/SB2010/families.clashes/THERMOLYSINxtalmin.1000iter-tether10ENERGYclashes.txt Clash List]
 
|}
 
 
 
== Sample Docking Results ==
 
 
 
Sample docking results with the top scored pose for each pdb code. These results were produced with DOCK 6.4, using the dock input files shown above. Please note that you will get slightly different results, depending on the environment you use to compile the dock binaries.
 
 
 
[http://george.ams.sunysb.edu/SB2010/2010.08.09_top_scored_poses.tar.gz Sample Docked Poses]
 
 
 
== Alternative Ligand Starting Geometries ==
 
 
 
XXXX.lig.mmff94x_gasmin.mol2 are alternative initial ligand coordinates obtained from gas-phase minimization (in absence of the receptor) with the MMFF94x forcefield with the MOE 2009.10 program. MMFF94x charges are assigned to the ligands before minimization.
 
 
 
[http://george.ams.sunysb.edu/SB2010/2010.09.10_mmff94x_ligs.tar.gz MMFF94x Ligands]
 
 
 
Starting geometries optimized with gaff, opls, am1 and pm3mm were generated as well. These are available on request.
 
 
 
== Copyright ==
 
 
 
This database is derived from structures originally downloaded from the Protein Data Bank. This resource is meant to be freely useable by the docking community, both academic and commercial institutions. The manuscript for this work has been submitted and is currently under review.
 
 
 
== Contact Information ==
 
Please contact [[Image:Sudipto.email.png]] if you face any problems.
 

Latest revision as of 17:29, 20 November 2013

  • DGHYD Hydration Testset (N=513 systems)
    • Database of small molecules with experimental free energies of hydration to test implicit solvation models. See reference:
    • Rizzo, R. C.; Aynechi, T.; Case, D. A.; Kuntz, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributions. J. Chem. Theory Comput., 2006, 2, 128-139 [1]


  • SB2010 Docking Testset (N=780 systems)
    • Database and sample input files to test pose reproduction and crossdocking. See reference:
    • Mukherjee, S.; Balius, T.E.; Rizzo, R. C. Docking Validation Resources: Protein Family and Ligand Flexibility Experiments. J. Chem. Inf. Model, 2010, 50, 1986-2000 [2]


  • SB2012 Docking Testset (Expanded version of SB2010, N=1043 systems)
    • Database and sample input files to test pose reproduction and crossdocking.