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• Chemical reactions
  People write us asking about doing chemical reactions in the computer to create new libraries of compounds.
  1 KB (179 words) - 01:23, 24 May 2024
• Curating reactions
  1 KB (163 words) - 23:54, 11 January 2016

Page text matches

• ZINC15:Apps
  == chemical reactions == We have a tool to do chemical reactions. This space is reserved for that app.
  1 KB (156 words) - 04:19, 1 October 2015
• Enumerated database
  2. The enumerated database of the "Hartenfeller reactions" and other reliable chemistry is called Iron or Fe. [[Fe database]] 3. The enumerated database of the Bespoke chemistry reactions is called Iridium or Ir. [[Ir database]]
  602 bytes (77 words) - 21:35, 17 May 2024
• SIALmod
  SIALmod is the name for the enumerated space accessible via 1- and 2-step reactions using Sigma Aldrich BBs.
  133 bytes (20 words) - 20:06, 23 May 2024
• Conversion of .rxn files to reaction SMARTS
  ...es-rgfiles-sdfiles-rxnfiles-rdfiles-formats.md. The files can be found in "reactions" directory in https://github.com/joewah/Virtual-Fragment-Spaces
  726 bytes (98 words) - 21:14, 6 June 2022
• Kz-ChBr
  We decided to enumerate it ourselves, partly to understand how our reactions compare to theirs.
  259 bytes (39 words) - 20:05, 23 May 2024
• ICD10 questions
  2. Does ICD10 contain a coding for all ADR (adverse drug reactions) ?
  418 bytes (62 words) - 21:16, 3 May 2024
• User:Pirincn
  ...ecular modeling. Quantum mechanical calculations are also used to estimate reactions mechanism in solution and asymmetric catalysis by organocatalysts. I am fam
  459 bytes (66 words) - 16:51, 24 October 2016
• AB3 Developer Notes
  ...es against all those reactions and spits out building blocks if any of the reactions worked on the smiles. Those building blocks as well as a Tanimoto coefficie
  1 KB (255 words) - 19:48, 5 December 2023
• Fe database
  Fe, which is the Enumeration of the Hartenfeller and other reliable reactions, can be found
  475 bytes (74 words) - 21:51, 17 May 2024
• Ir database
  ...ration of the bespoke chemistry, is the other side of Fe (the Hartenfeller reactions)
  476 bytes (76 words) - 21:33, 17 May 2024
• TLDR:enumeration
  This service (enumeration) enumerates libraries based on reactions defined in the chemistry commons. ...hort, about the reaction, e.g. thp1, thp2 for tetrahydropyrine-generating reactions, for example.
  2 KB (256 words) - 20:21, 15 March 2023
• Andrii's notes on SynthI
  In the file ligand.smi_out you will get a list of synthons and reactions that are applied to the molecule: ...olecular fragments, you will have to manually cap the BBs according to the reactions provided. Then search for similar BBs in SmallWorld. For each of the found
  5 KB (729 words) - 19:40, 28 March 2022
• What is the best way to
  * enumerate libraries of small molecules based on chemical reactions
  568 bytes (83 words) - 23:22, 31 May 2024
• ZINC15:videos
  * [[Chemical Reactions]]
  696 bytes (79 words) - 00:08, 2 October 2015
• Currently in progress
  We are enumerating the Hartenfeller/Enamine/public reactions. This and the Ir database below, are the [[Enumerated database]]s enabled b We are also enumerating, using the same reactions, the following:
  1 KB (219 words) - 23:17, 29 May 2024
• Retrosynthetic analysis
  If you want a bit more diversity you could change --show to partial to get reactions where less than all (but more than none) of the reactants were available. T For the new compound you showed me, I think we need to investigate the reactions and see which one is failing to validate.
  2 KB (367 words) - 19:35, 20 January 2016
• CLI Enumeration
  == Step 1. Coding the Reactions == ...s that you want to enumerate. This can be done either through already-made reactions that are in commons.docking.org or you can use those reaction SMARTS and in
  3 KB (558 words) - 19:57, 21 September 2023
• ABBB
  * Step 1. The target molecule is retrosynthesized through standard, robust reactions to separate the molecule into building blocks. ...lecules through a text file and runs these molecule through retrosynthetic reactions to produce building blocks. The second module called "enumeration" takes an
  2 KB (346 words) - 18:46, 4 November 2022
• AB3
  * Step 1. The target molecule is retrosynthesized through standard, robust reactions to separate the molecule into building blocks. ...lecules through a text file and runs these molecule through retrosynthetic reactions to produce building blocks. The second module called "enumeration" takes an
  2 KB (346 words) - 18:34, 21 March 2023
• Reactome integration
  ..., but in some cases it may be possible to pull information from looking at reactions that involve them.
  1 KB (175 words) - 14:11, 6 September 2016