Author's contribution: PMD, JR, JMS, CB, JDA and RP conceived the idea. PMD, JR, and JMS designed the ensemble docking model. JR and VLC performed the docking computations. PMD designed and analysed the statistical models for in vitro and within host dynamics under the supervision of CB. PMD, JR, JMS and CB wrote the manuscript with support of VLC, RP and JDA.