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• Extended Search of Analogs via Bioisosteric Replacements
  Our standard pipeline of searching for analogs (at least as I know it) consists of entering the SMILES of a molecule of in ...hexane is 6. It is quite far, and normally we do not consider such distant analogs. But as a part of a lead-like molecule, these two rings may replace each ot
  3 KB (538 words) - 06:41, 21 September 2023

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• Extended Search of Analogs via Bioisosteric Replacements
  Our standard pipeline of searching for analogs (at least as I know it) consists of entering the SMILES of a molecule of in ...hexane is 6. It is quite far, and normally we do not consider such distant analogs. But as a part of a lead-like molecule, these two rings may replace each ot
  3 KB (538 words) - 06:41, 21 September 2023
• ABBBR
  ...n SyntOn-server.py 3000 /mnt/nfs/exa/work/ak87/UCSF/SynthI/20220508-SynthI-ANALOGS/new_synthons.smi ...n-client.py 3000 analog /mnt/nfs/exa/work/ak87/UCSF/SynthI/20220508-SynthI-ANALOGS/ligand.smi /nfs/home/jcastanon/output
  1 KB (157 words) - 17:21, 21 May 2022
• AB3
  ABBB or Analog by Building Block also called AB3 is a tool for finding analogs that are accessible from commercially available building blocks. Currently * Step 2. Commercially available analogs of the building blocks are found by similarity search using Arthor, and fil
  2 KB (346 words) - 18:34, 21 March 2023
• ABBB
  ABBB or Analog by Building Block also called AB3 is a tool for finding analogs that are accessible from commercially available building blocks. Currently * Step 2. Commercially available analogs of the building blocks are found by similarity search using Arthor, and fil
  2 KB (346 words) - 18:46, 4 November 2022
• Bioisostere Tool
  ...by the Irwin Lab for the purpose of analoging molecules. The tool creates analogs through interchanging the substructures of target molecules through Bioisos ...anges you would want for your molecules. The output files will be lists of analogs that are made through the batch tool. For example, if you put in 2 in the c
  2 KB (337 words) - 18:48, 4 November 2022
• Best database to screen
  * known ligands? analogs OK?
  593 bytes (80 words) - 16:34, 21 March 2014
• Andrii's notes on SynthI
  = Preparing analogs with SynthI = ...Prepare .smi file with the list of SMILES (and names) of compds to prepare analogs for.
  5 KB (729 words) - 19:40, 28 March 2022
• Combichem
  Drug analogs of citalopram
  3 KB (347 words) - 22:14, 7 August 2015
• TLDR:bioisostere
  To find analogs of your active compounds that you can use to explore SAR by catalogs around
  934 bytes (135 words) - 05:27, 9 August 2022
• Synthesia
  ...of a target molecule synthesizable by the given route from given BBs. The analogs may be filtered by 29 different parameters (see SI or README.md file): ...ynthesis, I would recommend consulting a synthetic chemist before creating analogs.
  6 KB (891 words) - 17:43, 11 October 2022
• More cool zinc15 tricks
  Analogs of ZINC000003875408 that bind to SLC5A1:
  2 KB (325 words) - 00:11, 1 February 2017
• AB3 Developer Notes
  ...ing blocks that were derived from the first script and uses Arthor to find analogs of the building blocks using similarity against the Tanimoto coefficient an
  1 KB (255 words) - 19:48, 5 December 2023
• THC
  ...m patents (where a Ki may not have been measured or reported), followed by analogs (which may not, in fact, bind), followed finally by predictions. THC featu
  4 KB (581 words) - 20:33, 8 October 2012
• ZINC:FAQ
  ...it for docking, for cheminformatics, for looking up molecules, for finding analogs by similarity, and for simply exploring vendors and the compounds they sell
  5 KB (757 words) - 15:42, 11 March 2014
• DOCK Blaster:Preliminaries
  ...nst a target are already known, the simplest way may be to simply look for analogs and derivatives via [[ligand based methods]].
  8 KB (1,233 words) - 20:02, 8 October 2012