OpenFE 2024 Industry Benchmarking Project Welcome to the OpenFE 2024 Benchmarking Project! This website contains information, plans, and annoucements related to the Open Free Energy 2024 …

Public Dataset Benchmarks This page outlines the plans and the instructions for the public dataset portion of the 2024 OpenFE Industry Benchmark study. Overview The Public Benchmarking Study …

Private Dataset Benchmarks This page outlines the plans and instructions for the private dataset benchmarking portion of the 2024 OpenFE Industry Benchmark study. Overview The Private Dataset …

The Public Benchmarking Study concentrates on validating the use of the `OpenFE Toolkit `_ on publicly available protein-ligand binding datasets. Specifically we concentrate on re-calculating the …

For this benchmarking study, we would like to ask that all participants use a specific installation of OpenFE (v1.0.1) alongside selected pinned tooling dependencies (e.g. openff-toolkit v0.15.2, …

***************************************** OpenFE 2024 Industry Benchmarking Project ***************************************** Welcome to the OpenFE 2024 Benchmarking ...

* filled in system preparation details in the `PREPARATION_DETAILS.md` file * added a PDB file with the protein named `protein.pdb` * removed any cofactors from the PDB file and placed them in …

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* Gather suitable protein-ligand binding datasets with associated experimental data. * Use the OpenFE tooling to estimate binding free energies on one or more internal dataset. * Report blinded correlation …

Instructions for preparing inputs for the OpenFE public benchmark Overview & Aims This page provides guidance on preparing the Schrodinger benchmark files for use in the OpenFE 2024 public dataset …