User contributions for Rstein

23 August 2019

• 21:3921:39, 23 August 2019 diff hist +70‎ Generating decoys (Reed's way) ‎ →‎Step 4) Copying decoy .db2.gz files into your directories
• 21:3821:38, 23 August 2019 diff hist +101‎ Generating decoys (Reed's way) ‎ →‎Step 4) Setting up ligand/decoy directories for building SMILES
• 21:3721:37, 23 August 2019 diff hist +423‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 21:3621:36, 23 August 2019 diff hist +422‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning decoys to ligands

15 August 2019

• 19:2819:28, 15 August 2019 diff hist +2‎ Generating decoys (Reed's way) ‎No edit summary
• 19:2819:28, 15 August 2019 diff hist +412‎ Generating decoys (Reed's way) ‎No edit summary

7 May 2019

• 22:2822:28, 7 May 2019 diff hist +12‎ Generating decoys (Reed's way) ‎ →‎Step 4) Setting up ligand/decoy directories for building SMILES

4 May 2019

• 02:5802:58, 4 May 2019 diff hist +9‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up directories for Protomers
• 02:5302:53, 4 May 2019 diff hist −58‎ Generating decoys (Reed's way) ‎No edit summary
• 02:4302:43, 4 May 2019 diff hist −94‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up directories for Protomers

3 May 2019

• 23:3423:34, 3 May 2019 diff hist +4‎ Generating decoys (Reed's way) ‎No edit summary
• 23:3023:30, 3 May 2019 diff hist +4‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directory
• 23:3023:30, 3 May 2019 diff hist +66‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directory
• 23:2523:25, 3 May 2019 diff hist +9‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 23:2523:25, 3 May 2019 diff hist +738‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning decoys to ligands
• 23:2323:23, 3 May 2019 diff hist +73‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 23:2323:23, 3 May 2019 diff hist +93‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 23:2123:21, 3 May 2019 diff hist −41‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning decoys to ligands
• 23:2123:21, 3 May 2019 diff hist +15‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directory
• 23:2023:20, 3 May 2019 diff hist +4‎ Generating decoys (Reed's way) ‎ →‎Visualizing decoy Tanimotos to ligands
• 23:2023:20, 3 May 2019 diff hist +4‎ Generating decoys (Reed's way) ‎ →‎Visualizing property distributions
• 23:1923:19, 3 May 2019 diff hist −33‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted SMILES decoys to ligand protomers
• 23:1923:19, 3 May 2019 diff hist +13‎ Generating decoys (Reed's way) ‎ →‎Step 3) Removing SMILES decoys that are too similar to known ligands
• 23:1823:18, 3 May 2019 diff hist −9‎ Generating decoys (Reed's way) ‎ →‎Step 4) Setting up ligand/decoy directories for building SMILES
• 23:1723:17, 3 May 2019 diff hist −600‎ Generating decoys (Reed's way) ‎No edit summary
• 23:1723:17, 3 May 2019 diff hist −15‎ Generating decoys (Reed's way) ‎ →‎Step 3) Removing SMILES decoys that are too similar to known ligands
• 23:1723:17, 3 May 2019 diff hist −27‎ Generating decoys (Reed's way) ‎ →‎Step 2) Retrieving SMILES decoys from ZINC15
• 23:1623:16, 3 May 2019 diff hist +457‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directory
• 23:1223:12, 3 May 2019 diff hist +4‎ Generating decoys (Reed's way) ‎ →‎Step 4) Copying decoy .db2.gz files into your directories
• 23:1123:11, 3 May 2019 diff hist +4‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 23:1123:11, 3 May 2019 diff hist +689‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 23:0623:06, 3 May 2019 diff hist +136‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up directories for Protomers
• 23:0523:05, 3 May 2019 diff hist 0‎ Generating decoys (Reed's way) ‎ →‎Step 3) Assigning accepted protomer decoys to each ligand protomer
• 23:0523:05, 3 May 2019 diff hist −344‎ Generating decoys (Reed's way) ‎No edit summary
• 23:0523:05, 3 May 2019 diff hist −29‎ Generating decoys (Reed's way) ‎ →‎Step 2) Retrieving protomer decoys from ZINC15
• 23:0423:04, 3 May 2019 diff hist +17‎ Generating decoys (Reed's way) ‎No edit summary
• 23:0423:04, 3 May 2019 diff hist +165‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up directories for Protomers

22 April 2019

• 18:0918:09, 22 April 2019 diff hist +44‎ Using thin spheres in DOCK3.7 ‎No edit summary

16 April 2019

• 23:0323:03, 16 April 2019 diff hist +132‎ Using thin spheres in DOCK3.7 ‎No edit summary
• 22:4622:46, 16 April 2019 diff hist +59‎ How to do parameter scanning ‎ →‎Blastermaster Parameter Scanning
• 22:4622:46, 16 April 2019 diff hist +162‎ How to do parameter scanning ‎ →‎Blastermaster Parameter Scanning
• 20:0820:08, 16 April 2019 diff hist +139‎ Using thin spheres in DOCK3.7 ‎No edit summary

15 April 2019

• 16:5216:52, 15 April 2019 diff hist +7‎ How to do parameter scanning ‎No edit summary
• 16:5216:52, 15 April 2019 diff hist +12‎ How to do parameter scanning ‎No edit summary
• 15:5915:59, 15 April 2019 diff hist +117‎ How to do parameter scanning ‎No edit summary
• 15:5415:54, 15 April 2019 diff hist +1,649‎ How to do parameter scanning ‎No edit summary

12 April 2019

• 19:0219:02, 12 April 2019 diff hist +92‎ Adding Static Waters to the Protein Structure ‎No edit summary current
• 19:0019:00, 12 April 2019 diff hist +12‎ Adding Static Waters to the Protein Structure ‎No edit summary
• 19:0019:00, 12 April 2019 diff hist +155‎ Adding Static Waters to the Protein Structure ‎No edit summary

4 April 2019

• 18:0918:09, 4 April 2019 diff hist +25‎ Protein Target Preparation ‎ →‎Ligand Desolvation
• 18:0818:08, 4 April 2019 diff hist +2‎ Protein Target Preparation ‎ →‎Electrostatics

3 April 2019

• 22:3122:31, 3 April 2019 diff hist +5,645‎ Protein Target Preparation ‎No edit summary

5 March 2019

• 00:2100:21, 5 March 2019 diff hist +8‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Combining GIST grids current
• 00:2000:20, 5 March 2019 diff hist +286‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Combining GIST grids

4 March 2019

• 18:5318:53, 4 March 2019 diff hist +9‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run convergence analysis
• 18:5218:52, 4 March 2019 diff hist +221‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run GIST post processing

28 February 2019

• 21:2121:21, 28 February 2019 diff hist −75‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run AMBER

25 February 2019

• 20:0120:01, 25 February 2019 diff hist +21‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run AMBER
• 20:0020:00, 25 February 2019 diff hist +112‎ Tutorial on running Molecular Dynamics for GIST grid generation ‎ →‎Run AMBER

7 February 2019

• 01:1201:12, 7 February 2019 diff hist +237‎ Generating decoys (Reed's way) ‎No edit summary

31 October 2018

• 19:0819:08, 31 October 2018 diff hist +386‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directory

14 September 2018

• 23:0723:07, 14 September 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Step 5) Copying decoy .db2.gz files into your directories
• 23:0723:07, 14 September 2018 diff hist −45‎ Generating decoys (Reed's way) ‎ →‎Step 5) Copying decoy .db2.gz files into your directories
• 23:0623:06, 14 September 2018 diff hist −7‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directories for Protomers
• 21:5621:56, 14 September 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directories for Protomers
• 21:5521:55, 14 September 2018 diff hist +95‎ Generating decoys (Reed's way) ‎ →‎Step 1) Setting up SMILES directories for Protomers
• 21:5221:52, 14 September 2018 diff hist +2,956‎ Generating decoys (Reed's way) ‎No edit summary

6 June 2018

• 18:0418:04, 6 June 2018 diff hist +56‎ DOCK 3.7 tart ‎No edit summary current

5 June 2018

• 18:3818:38, 5 June 2018 diff hist +12‎ DOCK 3.7 tart ‎ →‎Quick Tarting

25 April 2018

• 23:1323:13, 25 April 2018 diff hist +377‎ Generating decoys (Reed's way) ‎No edit summary
• 23:1023:10, 25 April 2018 diff hist −100‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 23:0523:05, 25 April 2018 diff hist +6‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 23:0523:05, 25 April 2018 diff hist +75‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 22:5322:53, 25 April 2018 diff hist +366‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory

19 April 2018

• 00:1000:10, 19 April 2018 diff hist +269‎ Generating decoys (Reed's way) ‎No edit summary

18 April 2018

• 22:4422:44, 18 April 2018 diff hist +123‎ Generating decoys (Reed's way) ‎No edit summary
• 20:5820:58, 18 April 2018 diff hist +136‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory

6 April 2018

• 21:1921:19, 6 April 2018 diff hist +377‎ Generating decoys (Reed's way) ‎No edit summary
• 18:0618:06, 6 April 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory
• 18:0518:05, 6 April 2018 diff hist +2‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory
• 18:0318:03, 6 April 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Setting up SMILES directory
• 16:2616:26, 6 April 2018 diff hist −196‎ Generating decoys (Reed's way) ‎No edit summary
• 00:1100:11, 6 April 2018 diff hist −2‎ Generating decoys (Reed's way) ‎ →‎Retrieving decoys from ZINC15
• 00:1100:11, 6 April 2018 diff hist +15‎ Generating decoys (Reed's way) ‎ →‎Retrieving decoys from ZINC15
• 00:0400:04, 6 April 2018 diff hist +107‎ Generating decoys (Reed's way) ‎ →‎Assigning accepted decoys to each ligand protomer
• 00:0100:01, 6 April 2018 diff hist −113‎ Generating decoys (Reed's way) ‎ →‎Assigning accepted decoys to each ligand protomer

5 April 2018

• 22:0222:02, 5 April 2018 diff hist +157‎ Generating decoys (Reed's way) ‎ →‎Retrieving decoys from ZINC15

4 April 2018

• 23:3823:38, 4 April 2018 diff hist +466‎ Generating decoys (Reed's way) ‎No edit summary
• 21:3421:34, 4 April 2018 diff hist −2‎ Generating decoys (Reed's way) ‎ →‎Copying decoy .db2.gz files into your directories
• 21:3421:34, 4 April 2018 diff hist 0‎ Generating decoys (Reed's way) ‎ →‎Retrieving Decoys from ZINC15
• 21:3321:33, 4 April 2018 diff hist 0‎ Generating decoys (Reed's way) ‎ →‎Removing Decoys that are too similar to known ligands
• 21:0621:06, 4 April 2018 diff hist +1‎ Generating decoys (Reed's way) ‎ →‎Retrieving Decoys from ZINC15
• 21:0321:03, 4 April 2018 diff hist +213‎ Generating decoys (Reed's way) ‎ →‎Assigning accepted decoys to each ligand protomer
• 21:0221:02, 4 April 2018 diff hist +266‎ Generating decoys (Reed's way) ‎ →‎Retrieving Decoys from ZINC15

3 April 2018

• 21:1721:17, 3 April 2018 diff hist +3,430‎ N Generating decoys (Reed's way) ‎ Created page with "Written on April 3, 2018. All scripts for this tutorial can be found in: /mnt/nfs/home/rstein/zzz.scripts/DUDE_SCRIPTS/ == Input SMILES file == Starting with a SMILES f..."
• 20:4720:47, 3 April 2018 diff hist +37‎ DOCK 3.7 ‎ →‎Prepare Screening Library

12 December 2017

• 23:3723:37, 12 December 2017 diff hist +30‎ DOCK 3.7 tart ‎No edit summary
• 23:3623:36, 12 December 2017 diff hist +10‎ DOCK 3.7 tart ‎No edit summary
• 23:3623:36, 12 December 2017 diff hist −5‎ DOCK 3.7 tart ‎No edit summary
• 23:3523:35, 12 December 2017 diff hist +1,085‎ DOCK 3.7 tart ‎No edit summary