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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).
- 17:30, 6 September 2022 Frodo talk contribs created page User talk:Cbedart (Welcome!)
- 17:30, 6 September 2022 Frodo talk contribs created page User:Cbedart (Creating user page for new user.)
- 17:30, 6 September 2022 User account Cbedart talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 17:05, 2 September 2022 Frodo talk contribs deleted page DOCK on AWS (content was: "DOCK on AWS = First time set up = * 1. create an account https://docs.aws.amazon.com/batch/latest/userguide/spot_fleet_IAM_role.html#spot-fleet-roles-cli define these roles AmazonEC2SpotFleetRole, AWSServiceRoleForEC2Spot and AWSServiceRoleForEC2SpotFleet. * 2. create awsuser (optional!) * 3. create an S3 bucket "results2021" within create dockfiles, database.txt output1 * 4....", and the only contributor was "Frodo" (talk))
- 08:12, 2 September 2022 Ianscottknight talk contribs created page Dockopt (pydock3 script) (Created page with "''dockopt'' allows the generation of many different docking configurations which are then evaluated & analyzed in parallel using a specified job scheduler (e.g. Slurm). The n...")
- 08:10, 2 September 2022 Ianscottknight talk contribs created page Blastermaster (pydock3 script) (Created page with "''blastermaster'' allows the generation of a specific docking configuration for a given receptor and ligand. == ''init'' == First you need to create the file structure for y...")
- 06:39, 2 September 2022 Ianscottknight talk contribs created page Pydock3 (Created page with "''pydock3'' is a Python package wrapping the DOCK Fortran program that provides tools to help standardize and automate the computational methods employed in molecular...")
- 06:39, 2 September 2022 Ianscottknight talk contribs created page How to install pydock3 (Created page with "pydock3 is a Python package wrapping the DOCK Fortran program that provides tools to help standardize and automate the computational methods employed in molecular...")
- 22:48, 1 September 2022 Jgutierrez6 talk contribs created page How to Set Up Webalizer (Created page with "== Introduction == Webalizer creates and keeps track of user traffic on a website. == Instruction ==")
- 22:39, 1 September 2022 Khtang talk contribs created page User talk:Omailhot (Welcome!)
- 22:39, 1 September 2022 Khtang talk contribs created page User:Omailhot (Creating user page for new user.)
- 22:39, 1 September 2022 User account Omailhot talk contribs was created by Khtang talk contribs and password was sent by email
- 19:39, 1 September 2022 Jgutierrez6 talk contribs created page How to Relay Emails to Gmail (Created page with "== Introduction == This tutorial applies to RHEL 8 based operating systems (CentOS, Rocky Linux) Two machines that send emails are: *vav.combpio.ucsf.edu *bksmailman.compbio....")
- 19:01, 1 September 2022 Frodo talk contribs created page DOCK38:Job configuration (asdf)
- 18:09, 30 August 2022 Frodo talk contribs created page Copy protect in google docs (asdf)
- 19:25, 29 August 2022 Frodo talk contribs created page CC:Arthor (asdf)
- 19:24, 29 August 2022 Frodo talk contribs created page CC:Smallworld (asdf)
- 19:09, 29 August 2022 Frodo talk contribs deleted page Catagory:CC (Author request: content was: "Chemistry Commons articles.", and the only contributor was "Frodo" (talk))
- 19:03, 29 August 2022 Frodo talk contribs created page Catagory:CC (asdf)
- 19:03, 29 August 2022 Frodo talk contribs created page CC:Library preparation (asdf)
- 05:13, 29 August 2022 Mtsukanov talk contribs created page Bioisostere Tool (Created page with "BAT or Bioisostere Analoging Tool is a tool designed by the Irwin Lab for the purpose of analoging molecules. The tool creates analogs through interchanging the substructures...")
- 23:31, 27 August 2022 Mtsukanov talk contribs created page ABBB (Created page with "ABBB or Analog By Building Block is a tool designed by the Irwin Lab for the purpose of analogizing molecules. The molecules that are given to the tool are first retrosynthesi...")
- 16:19, 19 August 2022 Frodo talk contribs created page User talk:Wyujin (Welcome!)
- 16:19, 19 August 2022 Frodo talk contribs created page User:Wyujin (Creating user page for new user.)
- 16:19, 19 August 2022 User account Wyujin talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User talk:Sooikchae (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User:Sooikchae (Creating user page for new user.)
- 16:17, 19 August 2022 User account Sooikchae talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User talk:Jjgutierrez6 (Welcome!)
- 16:17, 19 August 2022 Frodo talk contribs created page User:Jjgutierrez6 (Creating user page for new user.)
- 16:17, 19 August 2022 User account Jjgutierrez6 talk contribs was created by Frodo talk contribs and password was sent by email (welcome)
- 00:16, 18 August 2022 Frodo talk contribs created page TLDR:Library Enumeration (asdf)
- 00:15, 18 August 2022 Frodo talk contribs created page AB3 (asdf)
- 20:22, 10 August 2022 Jgutierrez6 talk contribs created page User talk:Test-Test (Welcome!)
- 20:22, 10 August 2022 Jgutierrez6 talk contribs created page User:Test-Test (Creating user page for new user.)
- 20:22, 10 August 2022 User account Test-Test talk contribs was created by Jgutierrez6 talk contribs and password was sent by email (to test)
- 22:44, 9 August 2022 Jgutierrez6 talk contribs created page User talk:Test (Welcome!)
- 22:44, 9 August 2022 Jgutierrez6 talk contribs created page User:Test (Creating user page for new user.)
- 22:44, 9 August 2022 User account Test talk contribs was created by Jgutierrez6 talk contribs and password was sent by email
- 18:58, 9 August 2022 Frodo talk contribs created page AWS:Upload docking files to aws (asd)
- 18:50, 9 August 2022 Frodo talk contribs created page ZINC-22:Select chemical space for docking (asdf)
- 16:40, 9 August 2022 Frodo talk contribs created page Category:Cloud (Created page with "This is where we organize main organizing articles about using DOCK in the Cloud.")
- 16:40, 9 August 2022 Frodo talk contribs created page Category:OCI (asdf)
- 16:37, 9 August 2022 Frodo talk contribs created page Preparing dockfiles using TLDR (asdf)
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Swbatch to TLDR:swbatch without leaving a redirect
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Strain to TLDR:strain without leaving a redirect
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Newbuild3d to TLDR:newbuild3d without leaving a redirect
- 05:29, 9 August 2022 Khtang talk contribs moved page TLDR:Extrema to TLDR:extrema without leaving a redirect
- 05:28, 9 August 2022 Khtang talk contribs moved page TLDR:DUDE-Z to TLDR:dude-z without leaving a redirect
- 05:28, 9 August 2022 Khtang talk contribs moved page TLDR:Bootstrap2 to TLDR:bootstrap2
- 05:28, 9 August 2022 Khtang talk contribs moved page TLDR:Bootstrap1 to TLDR:bootstrap1 without leaving a redirect
- 05:27, 9 August 2022 Khtang talk contribs moved page TLDR:Bioisostere to TLDR:bioisostere without leaving a redirect
- 05:26, 9 August 2022 Khtang talk contribs moved page TLDR:Arthorbatch to TLDR:arthorbatch without leaving a redirect
- 06:15, 8 August 2022 Khtang talk contribs created page TLDR:Swbatch (Created page with "== Purpose == Running multiple queries on SmallWorld. See https://sw.docking.org/search.html == Inputs == * molecules.ism == Outputs == TBD == Notes == TBD")
- 06:12, 8 August 2022 Khtang talk contribs created page TLDR:Newbuild3d (Created page with "== Purpose == Prepare a 3D library for docking with '''DOCK3.8''' pipeline in several formats used by popular docking programs: sdf, db2, mol2, pdbqt, solv == Inputs == * mol...")
- 05:37, 8 August 2022 Khtang talk contribs created page TLDR:Extrema (Created page with "== Purpose == Generate an equivalent number of charged (-2, -1, 0, +1, +2) molecules in the molecular weight and cLogP property space of your input SMILES molecules. These cha...")
- 05:32, 8 August 2022 Khtang talk contribs created page TLDR:Bootstrap2 (Created page with "== Purpose == Get 95% confidence interval from bootstrapping. == Inputs == * decoys.name * ligands.name * ranked_list_1 * ranked_list_2 == Outputs == TBD == Notes == TBD")
- 05:30, 8 August 2022 Khtang talk contribs created page TLDR:Bootstrap1 (Created page with "== Purpose == Compare performance of 2 docking methods with p value == Inputs == * decoys.name * ligands.name * ranked_list_1 * ranked_list_2 == Outputs == TBD == Notes == TBD")
- 05:20, 8 August 2022 Khtang talk contribs created page TLDR:Strain (Created page with "== Purpose == This strain filter software is a fast and reliable approach to calculate the strain energy of millions of small molecules. == Inputs == * mol2 file contains mole...")
- 04:55, 8 August 2022 Khtang talk contribs created page TLDR:DUDE-Z (Created page with "== Purpose == Assemble decoys for docking using the DUDEZ approach. See https://dudez.docking.org for sample data == Inputs == * Ligands provided in smiles format (actives.sm...")
- 04:45, 8 August 2022 Khtang talk contribs created page TLDR:Bioisostere (Created page with "== Purpose == To find analogs of your active compounds that you can use to explore SAR by catalogs around your hits. == Inputs == * a starting molecule in txt file (one at a...")
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:HusseinAli (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:HusseinAli (Creating user page for new user.)
- 19:56, 7 August 2022 User account HusseinAli talk contribs was created by Frodo talk contribs and password was sent by email (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:Cangfeng (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:Cangfeng (Creating user page for new user.)
- 19:56, 7 August 2022 User account Cangfeng talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:E.zeqiraj (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:E.zeqiraj (Creating user page for new user.)
- 19:56, 7 August 2022 User account E.zeqiraj talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User talk:S1giard (Welcome!)
- 19:56, 7 August 2022 Frodo talk contribs created page User:S1giard (Creating user page for new user.)
- 19:56, 7 August 2022 User account S1giard talk contribs was created by Frodo talk contribs and password was sent by email (welcome!)
- 19:50, 7 August 2022 Frodo talk contribs created page ZINC22:Directory structure (asdf)
- 19:35, 7 August 2022 Frodo talk contribs moved page UCSF License to UCSF ZINC License (fix the name)
- 19:20, 7 August 2022 Frodo talk contribs created page UCSF License (asfd)
- 20:20, 5 August 2022 Jocastanon talk contribs created page Cartblanche22 Build Instructions (Created page with "== Local environment == * Clone repo Git clone https://gitlab.docking.org/chinzo/molecule-shopping-cart Cd molecule-shopping-cart * Create conda environment with python 3...")
- 17:53, 5 August 2022 Khtang talk contribs created page User talk:Jocastanon (Welcome!)
- 17:53, 5 August 2022 Khtang talk contribs created page User:Jocastanon (Creating user page for new user.)
- 17:53, 5 August 2022 User account Jocastanon talk contribs was created by Khtang talk contribs and password was sent by email
- 21:54, 4 August 2022 Khtang talk contribs created page Dimorphite-DL (Created page with "'''Dimorphite-DL is an open-source software for enumerating ionization states of molecules created by [https://durrantlab.pitt.edu/ Durrant Lab] at University of Pittsburgh.''...")
- 20:48, 3 August 2022 Btingle talk contribs created page Using AWS Setup For Cloud Computation (Created page with "= Introduction to the AWS Setup platform = The concept of "the cloud" as a platform for computation is somewhat mystified. Scientists talk about running their calculations "i...")
- 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...")
- 20:09, 28 July 2022 Frodo talk contribs created page Category:TLDR (asdf)
- 18:55, 28 July 2022 Frodo talk contribs created page TLDR:Arthorbatch (asdf)
- 07:52, 28 July 2022 Ianscottknight talk contribs created page Ucsfdock (Created page with "`ucsfdock` is a Python package wrapping the DOCK program that provides tools to help standardize and automate the computational methods surrounding molecular docking....")
- 06:06, 27 July 2022 Btingle talk contribs created page AWS DOCK Environment Setup Advanced Usage (Created page with "= Advanced Usage/Configuration Usage = If you followed the tutorial above, you may have noticed that the create-aws-batch-env.bash script was provided a file, awsdock.config,...")
- 16:57, 26 July 2022 Btingle talk contribs created page File:Spotlimits.png
- 16:57, 26 July 2022 Btingle talk contribs uploaded File:Spotlimits.png
- 22:52, 25 July 2022 Khtang talk contribs created page File:Target vs target.png
- 22:52, 25 July 2022 Khtang talk contribs uploaded File:Target vs target.png
- 22:51, 25 July 2022 Khtang talk contribs created page File:Compound vs target.png
- 22:51, 25 July 2022 Khtang talk contribs uploaded File:Compound vs target.png
- 22:51, 25 July 2022 Khtang talk contribs created page File:Compound vs library.png
- 22:51, 25 July 2022 Khtang talk contribs uploaded File:Compound vs library.png
- 22:14, 25 July 2022 Ianscottknight talk contribs created page Dockmaster (Created page with "Dockmaster enables the efficient search for the optimal DOCK parameters of a given target receptor as evaluated by the amount of enrichment witnessed in retrospective docking....")
- 22:04, 25 July 2022 Ianscottknight talk contribs created page INDOCK (Created page with "The INDOCK file is the main parameters file of the DOCK program. It is a text file where each line specifies a parameter or the path to another parameter file. = Ver...")
- 16:59, 25 July 2022 Btingle talk contribs created page DOCK memory and CPU benchmark (Created page with "Excerpt from email between Ben Tingle and Jiankun Lyu: <nowiki> JK- I have some more info on how threads/cpus work. It seems that utilizing threads does give more power, but...")
- 03:30, 22 June 2022 Btingle talk contribs created page Category:AWS DOCK (Created page with "Protocols for running DOCK software on AWS. Specifically DOCK 3.8 (and others in the DOCK3 family) Despite these protocols being tailored for the DOCK3 family of software, th...")
- 00:15, 22 June 2022 Btingle talk contribs created page File:S3pricing.png