Receptors containing metal ions at binding sites

[jionghang]

Thank you very much for providing such a great molecular generation model.

May I ask, does your model support protein receptors containing metal ions at binding site? I have attempted to use these protein as input, and the model can run normally, but have the rationality of these results been confirmed?

If not supported, is there a means to reserve the position of metal ions during the ligand generation process, so as not to generate molecules at this position and avoid metal ions affecting the rationality of molecular generation. I can manually add metal ions after molecular generation.

[pengxingang]

Thank you for your interest in our work. Regrettably, our model is not compatible with receptors containing metal ions. It was trained without any consideration for metal-ion interactions, making it incapable of processing such interactions. One potential approach to circumvent this limitation might involve substituting the metal ions with atoms possessing comparable chemical characteristics. Nevertheless, it is essential to acknowledge that the performance of this alternative approach cannot be guaranteed.