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In your installation directory, you will find a subfolder
example/static_data
We have prepared several geometry*dat files there which you can tell LeadIT to use.

To this end, please:

Go to the dialog LeadIT -> Global Preferences.

Navigate to the Parameters&Flags tab (at the very right).
Scroll to the bottom where the static data databases are.

Substitute the contents of the "geometry" database with the contents of the
example/static_data entry using the "Open Editor..." functionality.
Tick the "My Default" box if you want to use the respective scoring in the future, too.

You can revert to the installation settings by clicking on the
"Open Editor..." button with your right mouse button:
Choose "Restore Installation Setting" and apply the change with the button at the bottom.

ChemScore is based on the work of Eldridge et al. It is very similar to LUDI / FlexX Score: Eldridge, M. D.; Murray, C. W.; Auton, T. R.; Paolini, G. V.; Mee, R. P. Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes. J. Comput.-Aided Mol. Des. 1997, 11, 425-445.

PLP is an empirical scoring function. It is a sum of pair wise linear potentials between ligand and protein heavy atoms with parameters dependent on interaction type. Gehlhaar, D. K.; Verkhivker, G. M.; Rejto, P. A.; Sherman, C. J.; Fogel, D. B.; Fogel, L. J.; Freer, S. T. Molecular recognition of the inhibitor AG-1343 by HIV-1 Protease: Conformationally flexible docking by evolutionary programming. Chem. Biol. 1995, 2, 317-324. Gehlhaar, D. K.; Bouzida, D.; Rejto, P. A. In Rational Drug Design: Novel Methodology and Practical Applications; Parrill, L., Reddy, M. R., Ed.; American Chemical Society: Washington, DC, 1999, 292-311.

ScreenScore is a combination of the FlexX and the PLP Score. It was derived by Martin Stahl and Matthias Rarey in: Stahl & Rarey, Detailed Analysis of Scoring Functions for Virtual Screening, JMC 44, pp. 1035-1042, 2001.

With the download you receive two flavours of ScreenScore as examples:

geometry_screenscore uses ScreenScore for both the complex build up and the final scoring.

geometry_post_screenscore uses ScreenScore only for the final scoring and FlexX scoring for the complex build up.

It is rather difficult to derive these settings from the paper. We back checked these settings with the original authors, so this is the correct setting, even though there might be additional ways to understand the paper.

In addition there is a force field in FlexX that can be used for scoring. To this end, please switch on the scoring parameters (cp. user guide):

But this does not generally yield good results from our experience. BioSolveIT is currently working on better scoring functions. If you have any suggestions or in-house functions that you would like to see in FlexX, please do not hesitate to contact us through contact@biosolveit.de.