Scorpion is a ground-breaking new method to rationalize tight binding in protein-ligand complexes. Based on the concept of cooperative networks Scorpion offers you exciting new insights into important molecular recognition phenomena and their impact on drug discovery.
Developed over 10 years, Scorpion combines covalent and non-covalent interactions to create a cooperative network similar to a small-world network. We have gone beyond the normal pairwise additive approach to molecular recognition and incorporated precisely calculated network terms. To quantify the relevance of the network terms, we have derived a new empirical scoring function, ScorpionScore. Results show that higher networked protein-ligand complexes are more rigid or compact translating into tighter binding affinities.
Scorpion, with its ground-breaking insights, has the power to transform your approach to drug discovery.
To find out more about Scorpion and our new scoring function, ScorpionScore, including its key features and specifications, please see our slides, below.
Details regarding Scorpion, can also be found in our publication ” Rationalizing Tight Ligand Binding Through Cooperative Networks” J. Chem. Inf. Model., 2011, 51 (12), pp 3180–3198 http://dx.doi.org/10.1021/ci200319e. Data sets of protein-ligand complexes used in the Scorpion analysis are provided via the link below.
Contact us now to arrange your ‘obligation free’ Scorpion demonstration via webex or site visit and see the DesertSci difference for yourself.
Scorpion Data Sets Scorpion Data Sets (4365 KB)