Abstract. We give an algorithm that locally improves the fit between two proteins modeled as space-filling diagrams. The algorithm defines the fit in purely geometric terms and...
Vicky Choi, Pankaj K. Agarwal, Herbert Edelsbrunne...
Abstract—Docking simulates molecular interactions. Protein - protein docking, owing to the sizes of molecules, is a very challenging problem. As the number of degrees of freedom ...
In this paper we show how Constraint Programming (CP) techniques can improve the efficiency and applicability of grid-based algorithms for optimising surface contact between comple...
Molecular docking software makes computational predictions of the interaction of molecules. This can be useful, for example, in evaluating the binding of candidate drug molecules ...
Christopher D. Rosin, R. Scott Halliday, William E...
We have developed an evolutionary approach for the flexible docking that is now an important component of a rational drug design. This automatic docking tool, referred to as the G...