User contributions for Iamkaant
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31 May 2023
- 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..."
10 January 2023
- 17:5917:59, 10 January 2023 diff hist −5 Membrane Modeling No edit summary Tag: Manual revert
- 17:5917:59, 10 January 2023 diff hist +5 m Membrane Modeling No edit summary
- 17:5817:58, 10 January 2023 diff hist −5 User:Iamkaant No edit summary current Tag: Manual revert
- 17:5817:58, 10 January 2023 diff hist +5 User:Iamkaant No edit summary
31 October 2022
- 22:5822:58, 31 October 2022 diff hist +122 m Membrane Modeling added the note to export $SCHRODINGER variable before running the script
11 October 2022
- 17:4317:43, 11 October 2022 diff hist +30 m Synthesia →How to create this tree? current
4 September 2022
- 21:2021:20, 4 September 2022 diff hist +75 m Membrane Modeling No edit summary
- 21:1921:19, 4 September 2022 diff hist +1,198 Membrane Modeling added the manual for membrane positioning
11 August 2022
- 18:5718:57, 11 August 2022 diff hist +134 Synthesia added retrosynthesis route generation by IBM RXN
3 August 2022
- 21:1121:11, 3 August 2022 diff hist −1 m Synthesia No edit summary
- 21:1021:10, 3 August 2022 diff hist +666 Synthesia added retrosynthesis route generation tools
- 20:4920:49, 3 August 2022 diff hist −2 m Synthesia No edit summary
- 20:4820:48, 3 August 2022 diff hist +91 Synthesia No edit summary
- 20:4620:46, 3 August 2022 diff hist +31 m Synthesia No edit summary
- 20:4420:44, 3 August 2022 diff hist +5,443 N Synthesia Created page with "<blockquote>Synthesia is a command-line tool that uses an entire retrosynthetic route as a guide pathway to generate optimized structural analogues of a lead compound without..."
14 June 2022
- 02:5102:51, 14 June 2022 diff hist +944 Membrane Modeling added troubleshooting of MD runs
6 June 2022
- 21:1421:14, 6 June 2022 diff hist +726 N Conversion of .rxn files to reaction SMARTS Created page with "DataWarrior folks have implemented enumeration protocol in their soft. It is published in 10.1021/acs.jcim.1c01041 They store reactions in .rxn format, which is documented in..." current
26 April 2022
- 06:5306:53, 26 April 2022 diff hist +209 m Membrane Modeling changed Pymol script: Hs are not removed from lipids
21 April 2022
- 01:4201:42, 21 April 2022 diff hist +1,593 Membrane Modeling added protocol for MemProtMD
- 01:2701:27, 21 April 2022 diff hist +8,059 Membrane Modeling Added protocol for MD in Schrodinger
- 01:0401:04, 21 April 2022 diff hist +1,999 Membrane Modeling No edit summary
28 March 2022
- 19:4019:40, 28 March 2022 diff hist +79 Andrii's notes on SynthI added Synthons generated from CSSB00020671770 current
- 19:3519:35, 28 March 2022 diff hist +67 N File:CSSB00020671770.png All synthons generated by SynthI from CSSB00020671770 current
- 19:3319:33, 28 March 2022 diff hist +8 m Andrii's notes on SynthI No edit summary
24 March 2022
- 05:0005:00, 24 March 2022 diff hist +40 m Andrii's notes on SynthI No edit summary
22 March 2022
- 02:5002:50, 22 March 2022 diff hist +62 m Andrii's notes on SynthI No edit summary
- 02:4802:48, 22 March 2022 diff hist +1,761 Andrii's notes on SynthI Manual for enumeration using new code.
16 March 2022
- 23:5323:53, 16 March 2022 diff hist +144 Andrii's notes on SynthI No edit summary
15 March 2022
- 21:5621:56, 15 March 2022 diff hist +8 m Andrii's notes on SynthI No edit summary
- 21:5321:53, 15 March 2022 diff hist +133 m Andrii's notes on SynthI No edit summary
- 03:3703:37, 15 March 2022 diff hist +25 Andrii's notes on SynthI No edit summary
- 03:3603:36, 15 March 2022 diff hist +2,940 N Andrii's notes on SynthI Created page with "== Preparing analogs with SynthI == Working with https://cartblanche22.docking.org/searchZinc/ZINCoT000006Aq87, bash needed. Prepare .smi file with the list of SMILES (and n..."
- 03:3403:34, 15 March 2022 diff hist −2,953 SynthI removed notes on analog generation current
13 March 2022
- 08:4708:47, 13 March 2022 diff hist +2,954 SynthI Added the section on analog generation
- 08:3408:34, 13 March 2022 diff hist +44 N File:Tanimoto-synthi-analogs.png No edit summary current
- 08:3408:34, 13 March 2022 diff hist +44 N File:Tanimoto-synthi-enum-r3-r5.png No edit summary current
- 08:3308:33, 13 March 2022 diff hist +44 N File:Tanimoto.png No edit summary current
