The endeavor of drug discovery can be viewed as chemical space exploration with an aim to simultaneously optimize multiple properties, e.g. ligand binding affinity to the target, synthetic accessibility, toxicity. As this search space is vast, estimates go up to 10 60 drug-like compounds , in vitro and in vivo library screens are able to cover only a minor fraction of the possible solutions. To this end, computational chemoinformatic and physics based approaches have been employed to increase the reach of the chemical space explorations.