CP_dock: The Complementarity Plot for Docking of Proteins: Implementing Multi-dielectric Continuum Electrostatics

Abstract

The Complementarity plot (CP) is an established validation tool for protein structures, applicable to both, globular proteins (folding) as well as protein-protein complexes (binding

Shape complementarity at protein interfaces via global docking optimisation

“…Lawrence and Coleman [1] gave a quantitative score to the goodness of fit at a protein interface through a dot product of surface vectors corresponding to proximal atoms. This technique served as the basis for a concise Ramachandran-like 2D plot representation of protein interfaces combining shape and electrostatic complementarity (Sc and EC) [3]. Machine learning implementations based on Sc, EC and interface size have been successful in filtering out true native-like docked conformations from a dataset of possible poses [4].…”