What is KGS2?
KGS2 is a software patch of scoring functions, which has its objective to improve the prediction accuracy of scoring functions. Our basic assumption is that molecular systems with similar structures have similar properties, a strategy that has been applied successfully to the computation of some physicochemical properties such as partition coefficient and water solubility. Accordingly, the unknown binding affinity of a given complex can be estimated more reliably from the known binding affinity of a reference complex, which shares a similar pattern of protein-ligand interactions with the query complex.
Figure 1. The query complex (B) and reference complex (A) share a similar pattern of protein-ligand interactions
Click this link for a copy of the user manual of KGS2, [User manual of KGS2]
Obtain the KGS2 software suite
Basically, you need to register and sign a license agreement. The KGS2 software suite is now available for free or under a modest license fee. The license fee is collected for non-profit purpose, e.g. maintenance and personnel cost. Different license fees apply to different categories of users:
To obtain the KGS2 software suite, please go to the following [REGISTRATION] page, select the correct category (i.e. academic/government or commercial) and fill in necessary contact information. Upon registration, an end-user license agreement must be signed for copyright protection. For whom have paid license fees, we will provide you a formal invoice with payment information. Once we receive the payment, we will send you through e-mail further instruction on downloading the KGS2 software suite.
The KGS2 suite includes the scripts and executable codes for Linux platform of all major functions, the user manual, and the necessary material for running the several demo examples described in our publication. It is provided as a TAR.gz package (~20 MB in size).