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Merge pull request #1018 from OpenFreeEnergy/more_user_guide_edits
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More user guide edits
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atravitz authored Nov 15, 2024
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5 changes: 5 additions & 0 deletions docs/guide/setup/alchemical_network_model.rst
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Expand Up @@ -78,3 +78,8 @@ or a Relative Binding Free Energy (RBFE) network using:
For more CLI details, see :ref:`RBFE CLI tutorial <rbfe_cli_tutorial>` and the :ref:`userguide_cli_interface`.

See Also
--------
* :ref:`Alchemical Network API reference <Alchemical Network Planning>`
* :ref:`Chemical Systems UserGuide entry <userguide_chemicalsystems_and_components>`
32 changes: 16 additions & 16 deletions docs/guide/setup/creating_ligand_networks.rst
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Defining the Ligand Network
===========================
A :class:`.LigandNetwork` is a set of connected small molecule ``component``\s, such as a set of drug candidates,
that can be used to orchestrate free energy calculations and efficiently compute a ligand ranking.
A :class:`.LigandNetwork` is a set of small molecules connected by mappings of two small molecules.
One example for such a network could be a set of drug candidates, that should be ranked using alchemical transformations.
The :class:`.LigandNetwork` is a tool that is used to orchestrate the free energy calculations to efficiently
compute a ligand ranking.
It is of course possible to calculate all possible :class:`.Transformation` defined by all possible :class:`.AtomMappings`
connecting all :class:`.SmallMoleculeComponent` with a ''maximal network'' (using :func:`.generate_maximal_network`),
but it is much more efficient to use a network with less transformations like a ''radial network'' (also known as a star map, using :func:`.generate_radial_network`)
or a ''minimimal spanning network'' (using :func:`.generate_minimal_spanning_network`).

It is of course possible to calculate all possible :class:`.Transformation`\s, defined as all possible :class:`.AtomMappings`
connecting all :class:`.SmallMoleculeComponent` in a "maximal network" (using :func:`.generate_maximal_network`),
but it is much more efficient to use a network with fewer transformations like a "radial network" (also known as a star map, using :func:`.generate_radial_network`)
or a "minimimal spanning network" (using :func:`.generate_minimal_spanning_network`).
Any :class:`.LigandNetwork`` generation can be generally conceptualized into three steps:

:class:`.LigandNetwork` generation can typically be described as three steps:

1. Generate the :ref:`Atom Mappings<Creating Atom Mappings>` of all pairwise combinations of ligands.
2. :ref:`Score <Scoring Atom Mappings>` all generated Atom Mappings.
3. Build a ``LigandNetwork`` of all possible mappings and their scores.
* Generate the :ref:`Atom Mappings<Creating Atom Mappings>` of all pairwise combinations of ligands
* :ref:`Score all resulting Atom Mappings<Creating Atom Mappings>`
* Build a :class:`.LigandNetwork` with all possible mappings directed by their scores.

.. image:: img/ligand_network.png
:width: 50%
:width: 90%
:align: center
:alt: Diagram of a simple MST ligand network
:alt: Concept of a simple MST ligand network


Generating Ligand Networks
--------------------------

The :class:`.LigandNetwork` can be generated with OpenFE employing a :class:`.LigandAtomMapper` and an atom mapping scorer,
like the :func:`.default_lomap_score` together with a ``LigandNetworkPlanner``, such as :func:`.generate_radial_network`.

The ''LigandNetwork'' can be generated with OpenFE employing a :class:`.LigandAtomMapper` and a atom mapping scorer,
like the :func:`.default_lomap_score` together with a ``LigandNetworkPlanner``, like e.g. the :func:`.generate_radial_network`.
In the following code, we will show how a ``LigandNetwork`` can be planned:

.. code::
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