diff --git a/README.md b/README.md index 9cfbe23..a6cd0d0 100644 --- a/README.md +++ b/README.md @@ -7,6 +7,7 @@ Shortcuts - [Uni-Mol](./unimol/) - [Uni-Mol+](./unimol_plus/) - [Uni-Mol Tools](./unimol_tools/) +- [Uni-Mol Docking V2](./unimol_docking_v2/) **Note**: if you want to install or run our codes, please `cd` to subfolders first. @@ -50,8 +51,19 @@ Check this [subfolder](./unimol_tools/) for more detalis. Documentation of Uni-Mol tools is available at https://unimol.readthedocs.io/en/latest/ +Uni-Mol Docking V2: towards realistic and accurate binding pose prediction +-------------------------------------------------------------------- +We update unimol docking to Uni-Mol Docking V2, which demonstrates a remarkable improvement in performance, accurately predicting the binding poses of 77+% of ligands in the PoseBusters benchmark with an RMSD value of less than 2.0 Å, and 75+\% passing all quality checks. This represents a significant increase from the 62% achieved by the previous Uni-Mol Docking model. Notably, our Uni-Mol Docking approach generates chemically accurate predictions, circumventing issues such as chirality inversions and steric +clashes that have plagued previous ML models. + +Check this [subfolder](./unimol_docking_v2/) for more detalis. + +Service of Uni-Mol Docking v2 is avaiable at https://bohrium.dp.tech/apps/unimoldockingv2 + News ---- +**May 20 2024**: We release Uni-Mol Docking V2, including data, model and weight. + **Jul 7 2023**: We update a new version of Uni-Mol+, including the model setting for OC20 and a better performance on PCQM4MV2. **Jun 9 2023**: We release Uni-Mol tools for property prediction, representation and downstreams.