5. Conclusion

Current approaches enable us to pinpoint the structural elements responsible for affinity. In particular, they are geared towards the analysis of chemical databases in order to highlight hits in relation to a biological target, leaving it to modellers and chemists to direct pharmacomodulations for affinity optimization in order to highlight ligands of biological interest. Methods such as thermodynamic perturbation can be effective in analyzing variations in free energy between two ligands, and thus in guiding pharmacomodulations. Future directions will focus on improved modeling of thermodynamic parameters, to help optimize molecule affinity and better interpret selectivity phenomena. The integration of chemoinformatics into systems biology data represents a complex but promising area of research. Initial successes with MTDLs point to one of the new avenues for ligand design. The other is...