Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation.

ABSTRACT: Three-dimensional (3D) conformations of a small molecule profoundly affect its binding to the target of interest, the resulting biological effects, and its disposition in living organisms, but it is challenging to accurately characterize the conformational ensemble experimentally. Here, we proposed an autoregressive torsion angle prediction model Tora3D for molecular 3D conformer generation. Rather than directly predicting the conformations in an end-to-end way, Tora3D predicts a set of torsion angles of rotatable bonds by an interpretable autoregressive method and reconstructs the 3D conformations from them, which keeps structural validity during reconstruction. Another advancement of our method over other conformational generation methods is the ability to use energy to guide the conform

SUBMITTER: Zhang Z 

PROVIDER: S-EPMC10245430 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature