‘Scorpion’ paper accepted for publication

DesertSci is pleased to announce that our ground breaking research entitled “Rationalizing Tight Ligand Binding Through Cooperative Interaction Networks” has been accepted for publication in the Journal of Chemical Information and Modeling.  The publication is available at  J. Chem. Inf. Model., 2011, 51 (12), pp 3180–3198   http://dx.doi.org/10.1021/ci200319e

This paper, written in collaboration with leading scientists from F.Hoffmann-La Roche, presents a fundamentally new way of understanding protein stability and tight ligand binding.

Our approach analyses the network of all interactions (both covalent and non-covalent) rather than just neighbourhood contacts. We have created novel sub-graph network descriptors and a reduced graph representation of protein structure which involves treating backbone and side chain atoms as separate nodes in the network.  Genetic algorithm optimization of the different terms of our approach on high-quality training sets allowed us to derive a new empirical scoring function, ScorpionScore.  By colour-coding ligand atoms according to their network scores, we
are able to provide new insights into understanding both cooperativity effects and
non-linear structure-activity relationships.

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