All public logs

Combined display of all available logs of DISI. You can narrow down the view by selecting a log type, the username (case-sensitive), or the affected page (also case-sensitive).

• 06:16, 21 September 2023 Iamkaant talk contribs created page 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...")
• 23:01, 1 May 2023 Iamkaant talk contribs uploaded File:Combined metrics plot from a GA run.png
• 23:01, 1 May 2023 Iamkaant talk contribs created page File:Combined metrics plot from a GA run.png
• 06:58, 30 April 2023 Iamkaant talk contribs created page 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...")
• 20:44, 3 August 2022 Iamkaant talk contribs created page 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...")
• 21:14, 6 June 2022 Iamkaant talk contribs created page 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...")
• 19:35, 28 March 2022 Iamkaant talk contribs uploaded File:CSSB00020671770.png (All synthons generated by SynthI from CSSB00020671770)
• 19:35, 28 March 2022 Iamkaant talk contribs created page File:CSSB00020671770.png (All synthons generated by SynthI from CSSB00020671770)
• 03:36, 15 March 2022 Iamkaant talk contribs created page 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...")
• 08:34, 13 March 2022 Iamkaant talk contribs uploaded File:Tanimoto-synthi-analogs.png
• 08:34, 13 March 2022 Iamkaant talk contribs created page File:Tanimoto-synthi-analogs.png
• 08:34, 13 March 2022 Iamkaant talk contribs created page File:Tanimoto-synthi-enum-r3-r5.png
• 08:34, 13 March 2022 Iamkaant talk contribs uploaded File:Tanimoto-synthi-enum-r3-r5.png
• 08:33, 13 March 2022 Iamkaant talk contribs created page File:Tanimoto.png
• 08:33, 13 March 2022 Iamkaant talk contribs uploaded File:Tanimoto.png