Tutorials

The following tutorials are available to help you get started with ASAP. These are designed as an introduction to the library layer of asapdiscovery.

Note

Many of these functionalities are available in easy to use CLI tools. See the Guide section and CLI documentation for more information.

Start here

Start Here will introduce you to the asapdiscovery library and some of our key concepts.

Docking and scoring

Docking and Scoring will guide you through the process of docking a small molecule to an ASAP target and scoring its interactions with physics based scorers and E3 equivariant ML models .

Running alchemical free energy calculations

Running alchemical free energy calculations will guide you through the process of running alchemical free energy calculations for an ASAP target and analyzing the results.

Training ML models on ASAP data

Training ML models on ASAP data will guide you through the process of training 2D graph models and equivariant E3 models on ASAP data.

Running ML inference

Running ML inference will guide you through the process of running ML inference on ASAP targets.

Visualizing ASAP targets

Visualizing ASAP targets will guide you through the process of visualizing ASAP targets and their interactions with ligands.

Working with fitness data

Working with fitness data this tutorial is still under development.

Running MD simulations

Running MD simulations will show you how to run MD simulations on ASAP targets.

Interfacing with databases and systems

Interfacing with databases and systems will introduce you to the tools available in ASAP for interfacing with databases and systems.