How can I
pick up active compounds from a bunch of inactives? May I have them in a straightforward way, please?
Francesco et al. have recently proposed a simple approach that allows discerning actives from inactives by merely
modeling the force that is required to pull ligands away from their target's embrace. [news and views] Whereas breaking an embrace might sound cruel, the SMD-toolbox may have a wide range of applications in the field of drug discovery and optimization. Francesco is constantly developing the approach and hails challenging its applicability. If you are interested in any kind of support in applying the SMD-toolbox to your system, feel free to contact him. Technical details about the SMD-toolbox can be found here.