eHiTS ^® : Electronic High Throughput Screening

Using eHiTS is fairly straight forward, and users frequently comment that eHiTS is among the easiest to use docking programs available.  While the interface is fairly simple and there is a lot of automation (i.e. automated protonation state handling, automatic receptor preparation, etc.) there are ways to make sure you get the best out of eHiTS.

NOTE: While the focus of this page is eHiTS, much of what is discussed applies to LASSO as well.

Both sets of tools, structure-based docking programs and ligand based 2D/3D screening methods, are simply models of how a ligand interacts with a receptor. Making sure that your model is correct and appropriate for your system is essential before you apply your model. However, many users believe that docking programs are somehow different and that they can be used "out of the box". While this will give you a certain level of performance (much work has gone into making docking programs as universally applicable as possible) much more accurate and meaningful results can be obtained with a little work.

The protocol described here recognizes the fact that eHiTS is a model and makes use of one of the most important features of eHiTS - the ability to train (read optimize) your model to known data.  The protocol consists of 3 easy to follow steps:

1. Curate Structure and Ligand Data
2. Generate and Validate your Docking Model
3. Generate and Validate your Screening Model

Only after following the three steps should you begin to do a virtual screen.

This protocol is summarized in the following graphic (click for full size).  Please contact us if you have any questions or comments on this protocol.