Fast, accurate, and practical binding site identification
Top ranking SiteMap predictions for CDK2 (PDB 1KE8) are shown as green patches at left. At right, the native ligand binding site is shown with predicted hydrophobic regions in yellow mesh, which overlap well with the true hydrophobic features of the bound inhibitor. Similarly, hydrogen bond donor surfaces (blue mesh) and acceptor surfaces (red mesh) overlap with the respective features of the bound inhibitor.
SiteMap: Fast, accurate, and practical binding site identification
Combining a novel algorithm for rapid binding site identification and evaluation with easy-to-use property visualization tools, SiteMap provides researchers with an efficient means to find and better exploit the characteristics of ligand binding sites.
The importance of understanding protein sites
Understanding the structure and exploiting the function of protein active sites is a cornerstone of drug design. Doing so requires chemists to know the location of these sites, yet at the outset of many drug design projects the location of a binding site for protein-ligand or protein-protein interactions remains unknown. Additionally, it is equally important to identify the locations of any potential allosteric binding sites.
SiteMap's proven algorithm for binding site identification and evaluation can help researchers to locate binding sites with a high degree of confidence and predict the druggability of those sites. Beyond lead discovery, SiteMap assists in lead optimization by providing insight into ligand-receptor interactions so as to suggest effective strategies to modify lead compounds to enhance receptor complementarity.
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