Comparison of biomolecules on the basis of Molecular Interaction Potentials
Jordi Rodrigo, Montserrat Barbany, Hugo Gutiérrez‐de‐Terán, Nuría B. Centeno, Miquel De Cáceres, Cristina Dezi, Fabien Fontaine, Juan José Lozano, Manuel Pastor, Jordi Villà-Freixa, Ferrán Sanz · Journal of the Brazilian Chemical Society · 2002
Molecular Interaction Potentials (MIP) are frequently used for the comparison of series of compounds displaying related biological behaviors. These potentials are interaction energies between the considered compounds and relevant probes. The interaction energies are computed in the nodes of grids defined around the compounds. There is a need of detailed and objective comparative analyses of MIP distributions in the framework of structure-activity studies. On the other hand, MIP-based studies do not have to be restricted to series of small ligands, since such studies present also interesting possibilities for the analysis and comparison of biological macromolecules. Such analyses can benefit from the application of new methods and computational approaches. The new software MIPSim (Molecular Interaction Potentials Similarity analysis) has recently been introduced with the purpose of analyzing and comparing MIP distributions of series of biomolecules. This program is transparently integrated with other programs, like GAMESS or GRID, which can be used for the computation of the potentials to be analyzed or compared. MIPSim incorporates several definitions of similarity coefficients, and is capable of combining several similarity measures into a single one. On the other hand, MIPSim can perform automatic explorations of the maximum similarity alignments between pairs of molecules.