A Geometric Invariants Approach for Molecular Docking

Abstract

Molecular docking usually suffers from high computational costs. Here we present a novel and efficient approach based on geometric invariants to explore the possible conformations of an atom chain and thus gain new insights into the molecular docking problem. The proposed method is capable of handling atom chains consisting of six or more rotatable dihedral angles, and has several advantages over other existing approaches. The efficiency of our approach is illustrated using real examples, which have never been sufficiently addressed before. In summary, the geometric invariants method is an efficient and useful method for exploring molecular conformational spaces and has a great potential in address the molecular docking problem.