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- 19:18, 7 October 2026 ZINC20:Command line with captcha (hist | edit) [796 bytes] Frodo (talk | contribs) (asdf)
- 17:20, 2 October 2026 ZINC26:Catalogs:Synthons (hist | edit) [440 bytes] Frodo (talk | contribs) (asdf)
- 17:18, 2 October 2026 ZINC26:Catalogs:Special (hist | edit) [0 bytes] Frodo (talk | contribs) (asdf)
- 17:17, 2 October 2026 ZINC26:Catalogs:Purchasable (hist | edit) [0 bytes] Frodo (talk | contribs) (asdf)
- 17:15, 2 October 2026 ZINC26:Catalogs:Bioactive (hist | edit) [0 bytes] Frodo (talk | contribs) (asdf)
- 21:18, 1 October 2026 Network Troubleshooting (hist | edit) [2,759 bytes] Sstrizhov (talk | contribs) (Documenting network testing.)
- 20:33, 30 September 2026 Running ChemSTEP on CoreHPC (hist | edit) [6,928 bytes] Kholland (talk | contribs) (Created page with "== 1. Source Environment == <pre> source /mnt/fac/CX900007_DS1/soft/chemstep/env.sh </pre> == 2. Dock the Seed Set == Copy the <code>.sdi</code> file for the library you want to use into a directory containing your dockfiles: {| class="wikitable" ! Library !! Path |- | 22B || <code>cp -r /mnt/fac/CX900007_DS1/work/kholland/22B_seed_building/sdi ./sdi</code> |} Then dock the seed set: <pre> bash /mnt/fac/CX900007_DS1/soft/super_dock3r.sh </pre> == 3. Gather Scores f...")
- 19:52, 25 September 2026 ZINC26:Organization (hist | edit) [0 bytes] Frodo (talk | contribs) (asdf)
- 19:50, 25 September 2026 ZINC26:Questions (hist | edit) [824 bytes] Frodo (talk | contribs) (asdf)
- 19:48, 25 September 2026 ZINC26:Progress (hist | edit) [166 bytes] Frodo (talk | contribs) (asdf)
- 19:46, 25 September 2026 ZINC26:Special Databases (hist | edit) [759 bytes] Frodo (talk | contribs) (asdf)
- 19:45, 25 September 2026 ZINC26:Bioactive Databases (hist | edit) [675 bytes] Frodo (talk | contribs) (asdf)
- 19:41, 25 September 2026 ZINC26:Purchasable Databases (hist | edit) [1,734 bytes] Frodo (talk | contribs) (asdf)
- 22:01, 22 September 2026 Divya's instructions for building macrocycles (hist | edit) [362 bytes] Frodo (talk | contribs) (asdf)
- 20:15, 21 September 2026 DB2 Visualizer (hist | edit) [9,735 bytes] Iamkaant (talk | contribs) (initial commit)
- 18:26, 21 September 2026 SDF to SMI (hist | edit) [414 bytes] Sstrizhov (talk | contribs) (new page)
- 02:11, 17 September 2026 ZINC26:ChEMBL (hist | edit) [1,293 bytes] Frodo (talk | contribs) (asdf)
- 23:11, 15 September 2026 Docking to all LSD targets (hist | edit) [1,935 bytes] Iamkaant (talk | contribs) (first commit)
- 21:56, 15 September 2026 Building and Docking on Cluster 7 (hist | edit) [1,334 bytes] Kholland (talk | contribs) (Created page with "== 3D Ligand Building == Source the DOCK environment: <syntaxhighlight lang="bash"> source /nfs/software/dock/versions/dock385/env.sh </syntaxhighlight> Submit the building pipeline (Apptainer container, SLURM scheduler): <syntaxhighlight lang="bash"> python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder [output_folder_name] --bundle_size [bundle_size] --scheduler slurm --container_software apptainer --container_path_or_name $DOCK_INSTA...")
- 18:14, 10 September 2026 Transition to coreHPC (hist | edit) [3,081 bytes] Frodo (talk | contribs) (asdf) originally created as "Transition to cluster 8"
- 22:40, 31 August 2026 SEA26:Annotated ligands (hist | edit) [522 bytes] Frodo (talk | contribs) (asdf)
- 21:19, 26 August 2026 News of 2026-09 Sep (hist | edit) [198 bytes] Frodo (talk | contribs) (asdf)
- 20:50, 12 August 2026 Building and Docking on CoreHPC (hist | edit) [1,063 bytes] Kholland (talk | contribs) (Created page with "3D LIGAND BUILDING: source /home/remote/jirwin3/fac/katiesoft/DOCK3.8/env.sh python $DOCK_INSTALL_PATH/zinc22-3d/submit/submit_building_docker.py --output_folder output --bundle_size 5 --skip_name_check --schedule slurm --container_software apptainer --container_path_or_name $DOCK_INSTALL_PATH/building_pipeline_oss.sif 5HT2C_actives.smi sbatch building_array_job.sh find /path/to/building/output -maxdepth 2 -name "bundle.db2.tgz" > [sdi_file_name}.sdi DOCKING: in a...")
- 22:52, 25 July 2026 AB3:Synthons (hist | edit) [811 bytes] Frodo (talk | contribs) (asdf)
- 17:11, 24 July 2026 ZINC26:Databases (hist | edit) [1,074 bytes] Frodo (talk | contribs) (asdf)
- 17:09, 24 July 2026 News of 2026-08 Aug (hist | edit) [96 bytes] Frodo (talk | contribs) (asdf)
- 18:47, 22 July 2026 Building blocks 2026 (hist | edit) [1,265 bytes] Frodo (talk | contribs) (asdf)
- 19:07, 17 July 2026 Serge's Services (hist | edit) [1,992 bytes] Sstrizhov (talk | contribs) (create)
- 20:01, 9 July 2026 Qsar (hist | edit) [1,094 bytes] Sstrizhov (talk | contribs) (Creating qsar guide.)
- 22:04, 8 July 2026 Protein Target Preparation (before Blastermaster) (hist | edit) [16,908 bytes] Iamkaant (talk | contribs) (first commit)
- 17:04, 8 July 2026 News of 2026-07 Jul (hist | edit) [333 bytes] Frodo (talk | contribs) (asdf)
- 17:20, 7 July 2026 Running ChemSTEP with SymDOCK (hist | edit) [11,120 bytes] Kholland (talk | contribs) (Created page with "last update: july7 2026 katie. ChemSTEP (Chemical Space Traversal and Exploration Procedure) is an open-source, transparent acceleration algorithm for molecular docking capable of dealing with virtual libraries of several trillion compounds. This wiki page is a guide for BKS lab members to run ChemSTEP on Wynton HPC, using a subset of ZINC (22B or 72B) or 13.3B library from Enamine REAL. At a high-level, ChemSTEP is an iterative process that identifies molecules from...")
- 00:13, 7 July 2026 ADMET Builder (hist | edit) [7,829 bytes] Bromero (talk | contribs) (ADMET Builder is a lightweight very modular web interface for running OpenADMET predictions from typed SMILES strings. It was created to make ADMET prediction easier to use for chemists, students, and researchers who may not want to run command-line tools directly.)