User contributions for Iamkaant
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21 September 2023
- 06:4106:41, 21 September 2023 diff hist +318 Extended Search of Analogs via Bioisosteric Replacements disclaimer added current
- 06:1606:16, 21 September 2023 diff hist +3,045 N Extended Search of Analogs via Bioisosteric Replacements Created page with "=== Rationale === Our standard pipeline of searching for analogs (at least as I know it) consists of entering the SMILES of a molecule of interest into all flavors of SmallWorld and Arthor, available in the lab. This procedure has two drawbacks: # Limited diversity. SmallWorld's and Arthor's measure of distance between the analogs and the parent compound is graph edit distance.<ref>I am probably using slightly wrong terminology here, so be it. You can learn more about..."
20 July 2023
- 00:2000:20, 20 July 2023 diff hist +2 m Global Matching Sphere Optimization No edit summary current
- 00:1900:19, 20 July 2023 diff hist +176 m Global Matching Sphere Optimization No edit summary
- 00:1600:16, 20 July 2023 diff hist −22 m Global Matching Sphere Optimization No edit summary
17 July 2023
- 16:0416:04, 17 July 2023 diff hist +2,957 Global Matching Sphere Optimization updated to describe the new version of Juggler
31 May 2023
- 21:3621:36, 31 May 2023 diff hist +6 m Membrane Modeling No edit summary current
- 21:2721:27, 31 May 2023 diff hist +19 m Membrane Modeling No edit summary
3 May 2023
- 20:3820:38, 3 May 2023 diff hist −116 Global Matching Sphere Optimization No edit summary
2 May 2023
- 00:0200:02, 2 May 2023 diff hist +2 m Global Matching Sphere Optimization No edit summary
- 00:0100:01, 2 May 2023 diff hist +1 Global Matching Sphere Optimization No edit summary
- 00:0100:01, 2 May 2023 diff hist +3 Global Matching Sphere Optimization No edit summary
- 00:0000:00, 2 May 2023 diff hist +539 Global Matching Sphere Optimization No edit summary
1 May 2023
- 23:0123:01, 1 May 2023 diff hist +91 Global Matching Sphere Optimization No edit summary
- 23:0123:01, 1 May 2023 diff hist +35 N File:Combined metrics plot from a GA run.png No edit summary current
- 19:5219:52, 1 May 2023 diff hist +871 Global Matching Sphere Optimization No edit summary
30 April 2023
- 07:0607:06, 30 April 2023 diff hist +291 Global Matching Sphere Optimization No edit summary
- 07:0107:01, 30 April 2023 diff hist +100 Global Matching Sphere Optimization No edit summary
- 06:5906:59, 30 April 2023 diff hist −2 Global Matching Sphere Optimization No edit summary
- 06:5806:58, 30 April 2023 diff hist +1,938 N Global Matching Sphere Optimization Created page with "== Goal == To optimize your matching sphere (MS) setups getting more enrichment with fewer spheres. == Description == The program performs optimization of matching spheres using genetic algorithm. It selects spheres from two sets: * heavy atoms of xtal-lig * spheres prepared by SPHGEN program At each generation, N matching sphere sets are created, containing a maximum of M spheres each. Then retrospective docking is done for each set, and sets are ranked by the enrichme..."