Welcome to LEADOPT


LEADOPT is an automatic tool for structure-based lead optimization. LEADOPT can generate a large number of derivatives of lead compound that have the same binding mode with the active pocket of target protein, which can be accommodated in the active pocket without any atom bump with the target protein. LEADOPT builds up new molecules using an efficient fragment based strategy, which can help avoid producing unreasonable molecular structures and to some extent keep the synthetic accessibility of the derived compounds. The ligand efficiency (LE) rather than scoring function is used as a measure to sort the newly generated molecules, since LE has been considered as an effective strategy to help narrow focus to lead compounds with optimal combinations of physicochemical properties and pharmacological properties. Moreover, a number of pharmacokinetic and toxic properties of the generated molecules are evaluated, which makes the lead candidates pharmacologically acceptable. LEADOPT is free for academic use, and can be downloaded from LEADOPT.tar.gz files.


When using LEADOPT, we kindly ask you to cite the article:

Li, G.-B.; Ji, S.; Yang, L.-L.; Zhang, R.-J.; Chen, K.; Zhong, L.; Ma, S.; Yang, S.-Y.* LEADOPT: an automatic tool for structure-based lead optimization, and its application in structural optimizations of VEGFR2 and SYK inhibitors. European Journal of Medicinal Chemistry 2015, 93, 523-538. doi.org/ 10.1016/j.ejmech.2015.02.019.

*To whom correspondence should be addressed.