TLDR

UCSF Tools 2018 (tools18.docking.org) is a web-based interface to molecular docking and related tools. The system currently consists of a dozen apps. We plan to support dozens, perhaps a hundred all told. Here we list the apps you can currently use, with usage notes.

Analog

The purpose of the analog app is to find analogs of your active compounds that you can use to explore SAR by catalog around your hits.

This app requires:

• a starting molecule (one at a time for now)
• a tanimoto limit
• mwt and logP limits
• which bioisosteric replacements are acceptable (default all)

This app returns:

• 2D molecules within limits on molecular weight and logP (default 400 and 4.0 respectively) and tanimoto (default 0.5).
• Results are in three separate files.
  • a. molecules you can buy according to ZINC
  • b. molecules you can make or have made in one, two or three steps from commercially available building blocks
  • c. molecules that are intriguingly similar but will require more synthetic effort.

The output of this app can be used by the following other modules in Tools 18

• blaster, for docking.
• build 3d, to build docking libraries
• potentially covalent, depending on warhead
• cluster, to cluster the results
• dude, to generate decoys
• libanalysis, to get a detailed analysis of properties and targets
• report2d, to get a quick summary of physical and chemical properties

status: Not working yet.

Blaster

The purpose of the blaster app is to prepare a receptor for docking, including some basic analysis.

This app requires:

• A structure for your receptor protein provided as a pdb file
• A binding site provided in one of the following ways:

 1) Supply ligand in binding site
 2) Provide binding site residues
 3) Use a program to identify all potential binding sites.  Choose which of the binding sites to test or test them all.

The app returns:

• dockfiles, which may be used for large library docking
• workfiles, which may be used for grid and sphere optimization.

The output of this app can be used by:

• asdf
• sef
• sdfafd

Status: works. (equivalent of blastermaster.py)

Build3D

Works

Covalent

Purpose:

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Works with special cases only. Nearly ready to use. If interested, ask jji for assistance.

Cluster

Purpose:

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Works.

DUDE-Z

Purpose: Assemble decoys for docking using the DUDEZ approach. See http://dudez.docking.org for sample data

This app requires:

• Ligands provided in smiles format (actives.smi)
• Current default parameters are shown in the following decoy_generation.in file:

   PROTONATE YES

   MWT 0 125

   LOGP 0 3.6

   RB 0 5

   HBA 0 4

   HBD 0 3

   CHARGE 0 0

   LIGAND TC RANGE 0.0 0.35

   MINIMUM DECOYS PER LIGAND 20

   DECOYS PER LIGAND 50

   MAXIMUM TC BETWEEN DECOYS 0.8

   TANIMOTO YES

See http://wiki.docking.org/index.php/Generating_decoys_(Reed%27s_way) for an explanation of what these parameters mean and how DUDE-Z works.

This app returns:

• List of decoys

Status: Nearly ready to use. Awaiting advice from Reed

Libanalysis

Purpose:

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Not working yet

Reaction

Purpose:

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Works at a basic level, with minor caveats.

• need to handle mwt and logP cutoff parametrically.
• needs work to handle millions of molecules
• needs work to connect to reagents, reactions and schemes

Report2d

Purpose:

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Not working yet

Shape

Purpose:

Search for similar shape molecules for ligands

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Not working yet

ZINCbatch

Purpose:

This app requires:

• asdf

This app returns:

• asdf

The output of this app can be used by:

• adsfasdf

Status: Not working yet

Technical info

starting the server in single-threaded mode

source /mnt/nfs/work/chinzo/Projects/BlasterX_supritha/venv/bin/activate
python code/DOCKBlaster/autoapp.py

How to add new module

See Add Tools18 module

Supported field types

For now, the model accepts "text_box", "check_box", "drop_down" , "radio_button",  and so on

If "type" is "text_box", it can contain a text or number with a min and a max range. If there is a min and a max range, then they have to be mentioned as "value_type": "number", "value_range": {"min_value": 0.1,"max_value": 0.99} as in parameters.json for cluster. If "type" is "text_box" and "value_type" is "text", then it is a normal text box with no range or validations. 6. Every input mentioned under the key "inputs" has a field called "file_name", which the name by which the input file uploaded/filled by the user gets stored in the file system at /nfs/ex7/blaster/jobs/JobID%10/Jobname_jobID folder.

7. Every job type has a "job_output" field, which currently stores an empty results.txt file which can be modified to do another action later. For now, the inputs uploaded, and the output file name specified by the user gets stored in the file system under the path that I mentioned in point 6.