User contributions for Rstein
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28 August 2019
- 16:5816:58, 28 August 2019 diff hist +2 Using thin spheres in DOCK3.7 No edit summary
- 16:5716:57, 28 August 2019 diff hist −5,743 Protein Target Preparation →Checking Your Protein Preparation current
- 16:5616:56, 28 August 2019 diff hist +5,671 N Protein Target Preparation Updated Created page with "== Checking Your Protein Preparation == written by Reed Stein, 4/3/2019 === Electrostatics === The electrostatics grid used in docking is called "trim.electrostatics.phi". ..."
- 16:5516:55, 28 August 2019 diff hist +41 DOCK 3.7 →Prepare Receptor
- 16:5316:53, 28 August 2019 diff hist +20 Generating decoys (Reed's way) →Step 1) Setting up SMILES directory
- 16:5316:53, 28 August 2019 diff hist +20 Generating decoys (Reed's way) →Step 1) Setting up directories for Protomers
- 16:4916:49, 28 August 2019 diff hist −2 Generating decoys (Reed's way) →Step 1) Setting up directories for Protomers
- 16:4816:48, 28 August 2019 diff hist −2 Generating decoys (Reed's way) →Step 1) Setting up SMILES directory
- 16:4616:46, 28 August 2019 diff hist −2 Generating decoys (Reed's way) →Step 4) Copying decoy .db2.gz files into your directories
- 16:4516:45, 28 August 2019 diff hist −12 Generating decoys (Reed's way) →Step 3) Assigning accepted protomer decoys to each ligand protomer
- 16:4416:44, 28 August 2019 diff hist −15 Generating decoys (Reed's way) →Step 3) Assigning accepted protomer decoys to each ligand protomer
- 16:4416:44, 28 August 2019 diff hist −19 Generating decoys (Reed's way) →Step 3) Assigning decoys to ligands
- 16:4416:44, 28 August 2019 diff hist +215 Generating decoys (Reed's way) →Step 3) Assigning decoys to ligands
- 16:4316:43, 28 August 2019 diff hist −14 Generating decoys (Reed's way) →Step 4) Setting up ligand/decoy directories for building SMILES
- 16:4316:43, 28 August 2019 diff hist +215 Generating decoys (Reed's way) →Step 3) Assigning accepted protomer decoys to each ligand protomer
- 00:1900:19, 28 August 2019 diff hist +30 Generating decoys (Reed's way) →Step 4) Setting up ligand/decoy directories for building SMILES
23 August 2019
- 23:3623:36, 23 August 2019 diff hist +297 Generating decoys (Reed's way) →Step 4) Setting up ligand/decoy directories for building SMILES
- 21:4021:40, 23 August 2019 diff hist +48 Generating decoys (Reed's way) →Step 1) Setting up SMILES directory
- 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