Combinatorial Exploration of Multidrug Polyspecificity in Efflux Pumps

Abstract

A defining feature of efflux pumps is multidrug polyspecificity, which to date still eludes some of the traditional dogmas of drug binding within protein science. We propose a combinatorial approach to explore the neighbourhood of efflux pump superfamilies in the vast sequence space of polypeptide chains. By generating new candidate structures through structured permutations of existing sequences, this framework aims to uncover hidden determinants of efflux pump functionality.