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Uni-FEP-Benchmarks

Overview

Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP, a free energy perturbation (FEP) method for accurate and efficient binding free energy calculations. This repository provides computational results across diverse protein-ligand systems and complex chemical transformations, facilitating validation and optimization of the Uni-FEP methodology.

We have summarized the background, methods, and key findings of Uni-FEP-Benchmarks in the following preprint: Breaking Barriers in FEP Benchmarking: A Large-Scale Dataset Reflecting Real-World Drug Discovery Challenges.

Objectives

By compiling well-structured benchmark cases, this repository aims to:

  1. Improve the stability of Uni-FEP

    • Through extensive testing across various systems, we aim to identify potential weaknesses in Uni-FEP and refine its robustness.

  2. Establish standardized test data for tracking performance changes

    • By maintaining a structured benchmark dataset, we can systematically analyze the impact of each Uni-FEP update on computational accuracy.

  3. Reduce the cost of FEP adoption for users

    • This repository is designed as a long-term project. Over time, as more benchmark cases are added, users may directly request pre-constructed systems from this dataset, allowing them to focus solely on predicting new compounds without having to reconstruct the entire system.

FEP Open Challenge

We are excited to announce the FEP Open Challenge – an initiative aimed at validating the accuracy and stability of Uni-FEP through community participation. Researchers are invited to submit their own test cases using publicly available or published datasets. Our team will perform the FEP calculations on the submitted data and return the results, helping to dispel any doubts about Uni-FEP's performance.

Key points of the challenge include:

  • Data-Driven Validation: Submit your test case (including a protein structure, reference ligand, and dataset file), and our team will evaluate it to verify Uni-FEP’s precision.
  • Public Benchmarking: All validated test cases and their results will be shared openly in the Uni-FEP-Benchmarks repository under the Apache 2.0 license, contributing to a transparent and high-quality benchmark dataset.
  • Reward Policy: Publicly compare Uni-FEP with another commercial FEP tool under identical conditions using supporting evidence (e.g., via a preprint, blog, or journal article) to earn* a $50 Amazon Gift Card—with an additional $50 awarded upon verification if the other tool is shown to significantly outperform Uni-FEP.
    *Subject to validation
  • Participation Guidelines: To ensure fairness, each individual may only have one active submission at a time. Also, cases sourced from ChEMBL or BindingDB may be avoided during our review process.

For more details, please refer to our FEP Open Challenge introduction.

Summary of Benchmark Results

Total Systems: 543
Total Ligands: 10502 RMSE Distribution Kendall's tau Distribution

Series Target N_Ligands RMSE (kcal/mol) R² Kendall's tau Description
ChEMBL ADK 12 1.59 0.28 0.36 CHEMBL642224
ChEMBL ADK 31 1.77 0.47 0.43 CHEMBL642225
ChEMBL ADK 27 1.48 0.48 0.41 CHEMBL643547
ChEMBL AHCY 14 1.34 0.23 0.30 CHEMBL3294635
ChEMBL AKR1C3 17 0.87 0.46 0.60 CHEMBL2046255
ChEMBL AKR1C3 11 0.90 0.59 0.67 CHEMBL4428988
ChEMBL AKT2 40 1.67 0.19 0.33 CHEMBL1072809
ChEMBL ALDH2 9 1.01 0.30 0.65 CHEMBL3130565
ChEMBL ALDH2 12 1.23 0.26 0.43 CHEMBL641008
ChEMBL AMPD2 14 1.36 0.54 0.46 CHEMBL5240593
ChEMBL AR 25 1.39 0.36 0.40 CHEMBL4411915
ChEMBL AR 39 1.40 0.19 0.23 CHEMBL891115
ChEMBL AR 9 1.37 0.31 0.28 CHEMBL896869
ChEMBL ATAD2 15 0.24 0.45 0.48 CHEMBL4359589
ChEMBL ATAD2 15 0.68 0.45 0.42 CHEMBL4359589
ChEMBL AURKA 15 0.53 0.50 0.52 CHEMBL1031294
ChEMBL AURKA 30 0.80 0.32 0.15 CHEMBL1656337
ChEMBL AURKA 7 1.12 0.79 0.59 CHEMBL2382841
ChEMBL AURKA 10 1.49 0.54 0.63 CHEMBL912713
ChEMBL BACE1 8 0.80 0.74 0.79 CHEMBL1048416
ChEMBL BACE1 42 1.61 0.27 0.43 CHEMBL1109071
ChEMBL BACE1 37 0.86 0.38 0.44 CHEMBL1260850
ChEMBL BACE1 17 1.35 0.66 0.58 CHEMBL1273970
ChEMBL BACE1 9 0.79 0.57 0.83 CHEMBL2015090
ChEMBL BACE1 13 1.71 0.25 0.38 CHEMBL2155063
ChEMBL BACE1 10 0.96 0.66 0.73 CHEMBL2182237
ChEMBL BACE1 9 1.23 0.54 0.50 CHEMBL2183861
ChEMBL BACE1 23 0.85 0.33 0.39 CHEMBL2185271
ChEMBL BACE1 10 0.96 0.89 0.91 CHEMBL2352381
ChEMBL BACE1 36 0.89 0.22 0.32 CHEMBL2353183
ChEMBL BACE1 17 1.38 0.25 0.29 CHEMBL2384472
ChEMBL BACE1 23 1.11 0.19 0.34 CHEMBL2404725
ChEMBL BACE1 15 1.29 0.58 0.73 CHEMBL3635177
ChEMBL BACE1 19 0.94 0.51 0.40 CHEMBL3801550
ChEMBL BACE1 12 1.35 0.33 0.43 CHEMBL3868309
ChEMBL BACE1 15 1.45 0.20 0.13 CHEMBL3888552
ChEMBL BACE1 13 0.61 0.60 0.52 CHEMBL5054671
ChEMBL BACE1 16 0.65 0.51 0.72 CHEMBL5055929
ChEMBL BACE2 13 1.18 0.22 0.33 CHEMBL4304966
ChEMBL BCAT2 24 1.82 0.34 0.53 CHEMBL3812805
ChEMBL BCL2L1 9 1.76 0.79 0.78 CHEMBL3382381
ChEMBL BCL2L1 13 1.81 0.62 0.51 CHEMBL3382382
ChEMBL BCL2L1 16 0.69 0.61 0.70 CHEMBL859053
ChEMBL BRAF 34 1.99 0.43 0.49 CHEMBL1008210
ChEMBL BRAF 36 1.34 0.43 0.45 CHEMBL4841804
ChEMBL BRD2 26 0.88 0.75 0.30 CHEMBL3382827
ChEMBL BRD4 12 0.48 0.77 0.34 CHEMBL2183681
ChEMBL BRD4 18 1.20 0.47 0.37 CHEMBL2433086
ChEMBL BRD4 13 0.55 0.89 0.53 CHEMBL2433591
ChEMBL BRD4 26 0.68 0.50 0.60 CHEMBL3414207
ChEMBL BRD4 109 0.71 0.47 0.52 CHEMBL3706176
ChEMBL BRD4 29 1.08 0.63 0.57 CHEMBL4020217
ChEMBL BRD4 18 1.26 0.49 0.32 CHEMBL4038392
ChEMBL BRD4 15 1.11 0.28 0.31 CHEMBL4193809
ChEMBL BRD4 21 1.16 0.29 0.31 CHEMBL4200424
ChEMBL BRD4 31 1.25 0.90 0.85 CHEMBL4223756
ChEMBL BRD4 28 1.18 0.26 0.22 CHEMBL4308744
ChEMBL BRD4 25 0.73 0.36 0.45 CHEMBL4310223
ChEMBL BRD4 10 0.30 0.86 0.82 CHEMBL4716982
ChEMBL BRD4 24 0.66 0.40 0.53 CHEMBL5037307
ChEMBL BRD4 26 0.89 0.47 0.50 CHEMBL5044553
ChEMBL BRD4 36 0.76 0.49 0.50 CHEMBL5137805
ChEMBL BRD4 42 0.89 0.54 0.47 CHEMBL5162522
ChEMBL BRDT 17 0.51 0.61 0.51 CHEMBL4200426
ChEMBL BRPF1 17 0.65 0.60 0.62 CHEMBL3385101
ChEMBL BTK 14 1.50 0.80 0.69 CHEMBL3375466
ChEMBL BTK 30 0.79 0.59 0.43 CHEMBL3407032
ChEMBL BTK 45 0.93 0.19 0.35 CHEMBL3627421
ChEMBL BTK 18 1.66 0.65 0.59 CHEMBL4057948
ChEMBL BTK 24 0.86 0.57 0.56 CHEMBL4201924
ChEMBL BTK 15 0.43 0.96 0.89 CHEMBL5031679
ChEMBL BTK 43 1.28 0.25 0.39 CHEMBL5098382
ChEMBL CALCRL 30 0.81 0.47 0.47 CHEMBL1772121
ChEMBL CAMKK1 16 1.87 0.18 0.23 CHEMBL4827617
ChEMBL CARM1 42 0.90 0.24 0.40 CHEMBL4398063
ChEMBL CDC7 27 1.43 0.26 0.32 CHEMBL944978
ChEMBL CDK2 18 1.05 0.39 0.47 CHEMBL1002021
ChEMBL CDK2 16 1.36 0.36 0.33 CHEMBL1119481
ChEMBL CDK2 12 1.21 0.37 0.21 CHEMBL2013356
ChEMBL CDK2 20 1.79 0.89 0.66 CHEMBL2166172
ChEMBL CDK2 18 1.26 0.54 0.56 CHEMBL3101312
ChEMBL CDK2 14 1.57 0.62 0.63 CHEMBL3101313
ChEMBL CDK2 25 0.65 0.59 0.52 CHEMBL658939
ChEMBL CDK2 13 1.83 0.30 0.30 CHEMBL661124
ChEMBL CDK2 9 1.40 0.62 0.83 CHEMBL661127
ChEMBL CDK2 20 0.79 0.74 0.64 CHEMBL908827
ChEMBL CDK2 36 0.78 0.68 0.60 CHEMBL951804
ChEMBL CDK2 17 1.98 0.42 0.35 CHEMBL971698
ChEMBL CDK2 21 0.80 0.22 0.39 CHEMBL992478
ChEMBL CDK8 45 1.94 0.28 0.26 CHEMBL3803436
ChEMBL CFD 42 1.64 0.55 0.58 CHEMBL5217731
ChEMBL CHEK1 31 1.91 0.63 0.47 CHEMBL2014248
ChEMBL CHEK1 25 1.41 0.52 0.44 CHEMBL2014579
ChEMBL CHEK1 8 1.67 0.30 0.40 CHEMBL3381275
ChEMBL CHEK1 31 1.17 0.29 0.52 CHEMBL894121
ChEMBL CHEK1 15 1.19 0.64 0.64 CHEMBL896339
ChEMBL CHEK2 30 0.57 0.72 0.59 CHEMBL1068399
ChEMBL CHKA 16 1.84 0.24 0.49 CHEMBL3769127
ChEMBL CHKA 17 1.54 0.33 0.48 CHEMBL3769133
ChEMBL CMA1 9 0.90 0.67 0.50 CHEMBL4182330
ChEMBL CNR2 22 1.60 0.59 0.55 CHEMBL921109
ChEMBL CREBBP 12 0.56 0.91 0.82 CHEMBL3817157
ChEMBL CREBBP 18 0.70 0.59 0.50 CHEMBL4058600
ChEMBL CREBBP 34 0.71 0.75 0.53 CHEMBL4186385
ChEMBL CSF1R 25 1.54 0.42 0.44 CHEMBL951197
ChEMBL CSNK1D 13 1.48 0.47 0.50 CHEMBL2211470
ChEMBL CTSL 46 1.52 0.59 0.57 CHEMBL3888092
ChEMBL CTSS 9 1.31 0.25 0.44 CHEMBL1212307
ChEMBL CYP1A1 9 0.75 0.18 0.44 CHEMBL4311586
ChEMBL DDR1 18 1.06 0.78 0.56 CHEMBL4151608
ChEMBL DHFR 22 1.06 0.58 0.50 CHEMBL2384165
ChEMBL DHFR 9 0.89 0.87 0.72 CHEMBL4734506
ChEMBL DHODH 10 1.10 0.70 0.73 CHEMBL2388704
ChEMBL DHODH 27 1.71 0.18 0.33 CHEMBL4618428
ChEMBL DHODH 14 1.42 0.41 0.38 CHEMBL4703073
ChEMBL DHODH 9 0.77 0.90 0.78 CHEMBL863437
ChEMBL DHODH 15 1.39 0.85 0.78 CHEMBL879486
ChEMBL DOT1L 8 2.29 0.90 0.79 CHEMBL4480297
ChEMBL DPP4 26 1.20 0.31 0.38 CHEMBL1034787
ChEMBL DPP4 23 0.78 0.33 0.43 CHEMBL1058857
ChEMBL DPP4 20 1.10 0.32 0.42 CHEMBL2162559
ChEMBL DPP4 18 0.72 0.27 0.44 CHEMBL2444439
ChEMBL DPP4 15 1.60 0.39 0.48 CHEMBL3620564
ChEMBL DPP4 23 0.74 0.61 0.50 CHEMBL951312
ChEMBL DUT 18 0.83 0.51 0.45 CHEMBL2049243
ChEMBL DUT 13 1.10 0.40 0.49 CHEMBL2060493
ChEMBL DUT 20 0.78 0.41 0.41 CHEMBL3705334
ChEMBL DUT 20 0.64 0.62 0.55 CHEMBL3705334
ChEMBL DYRK1A 31 1.25 0.37 0.44 CHEMBL3097668
ChEMBL DYRK1A 12 1.62 0.26 0.42 CHEMBL4151434
ChEMBL DYRK1A 18 1.77 0.69 0.63 CHEMBL5034566
ChEMBL DYRK1B 12 0.92 0.37 0.49 CHEMBL3424978
ChEMBL DYRK2 19 0.81 0.22 0.30 CHEMBL5042808
ChEMBL EED 30 1.23 0.28 0.41 CHEMBL4007108
ChEMBL EED 13 1.20 0.26 0.36 CHEMBL4020039
ChEMBL EED 14 1.65 0.21 0.38 CHEMBL4020042
ChEMBL EGFR 24 1.41 0.18 0.24 CHEMBL1920033
ChEMBL EGFR 14 0.80 0.29 0.41 CHEMBL1935838
ChEMBL EGFR 15 0.98 0.26 0.39 CHEMBL3372999
ChEMBL EGFR 11 1.03 0.36 0.53 CHEMBL5260455
ChEMBL EGFR 16 1.44 0.40 0.30 CHEMBL924351
ChEMBL EHMT2 18 1.12 0.19 0.28 CHEMBL4728050
ChEMBL EIF2AK3 12 1.17 0.65 0.60 CHEMBL2444392
ChEMBL EPHX2 23 1.94 0.34 0.53 CHEMBL1058191
ChEMBL EPHX2 35 1.33 0.52 0.57 CHEMBL1074708
ChEMBL EPHX2 11 1.37 0.45 0.45 CHEMBL1273199
ChEMBL EPHX2 27 1.08 0.59 0.66 CHEMBL2393704
ChEMBL EPHX2 31 0.76 0.49 0.41 CHEMBL3361515
ChEMBL EPHX2 43 1.47 0.61 0.29 CHEMBL894930
ChEMBL ERN1 20 1.57 0.50 0.61 CHEMBL4673066
ChEMBL ESR1 13 1.30 0.22 0.30 CHEMBL679321
ChEMBL ESR1 19 0.82 0.31 0.55 CHEMBL831077
ChEMBL ESR1 18 1.08 0.19 0.28 CHEMBL832786
ChEMBL ESR1 9 0.99 0.41 0.50 CHEMBL867062
ChEMBL ESR1 16 1.17 0.44 0.62 CHEMBL886514
ChEMBL ESRRG 20 1.12 0.19 0.32 CHEMBL3857086
ChEMBL ESRRG 25 1.41 0.45 0.38 CHEMBL4413805
ChEMBL ESRRG 9 0.95 0.41 0.48 CHEMBL867061
ChEMBL F10 20 1.08 0.27 0.24 CHEMBL1111059
ChEMBL F10 21 1.74 0.21 0.32 CHEMBL1687149
ChEMBL F10 34 1.54 0.75 0.60 CHEMBL1925585
ChEMBL F10 17 1.16 0.38 0.43 CHEMBL3371468
ChEMBL F10 27 1.07 0.37 0.41 CHEMBL5107327
ChEMBL F10 15 1.17 0.25 0.36 CHEMBL657275
ChEMBL F10 14 1.13 0.63 0.67 CHEMBL661585
ChEMBL F10 13 0.85 0.41 0.51 CHEMBL661586
ChEMBL F10 28 1.19 0.50 0.53 CHEMBL661794
ChEMBL F10 4 0.56 0.55 0.33 CHEMBL661801
ChEMBL F10 15 0.79 0.34 0.28 CHEMBL662878
ChEMBL F10 18 0.80 0.22 0.41 CHEMBL827928
ChEMBL F10 36 1.11 0.20 0.28 CHEMBL889317
ChEMBL F10 36 1.84 0.37 0.32 CHEMBL900663
ChEMBL F10 9 0.75 0.72 0.56 CHEMBL906423
ChEMBL F10 42 1.05 0.38 0.53 CHEMBL907291
ChEMBL F11 25 1.15 0.56 0.58 CHEMBL3129742
ChEMBL F2 16 0.84 0.65 0.58 CHEMBL1067528
ChEMBL F2 33 1.89 0.32 0.41 CHEMBL3424914
ChEMBL F2 14 0.78 0.82 0.71 CHEMBL4479424
ChEMBL F2 18 1.90 0.20 0.41 CHEMBL808337
ChEMBL F2 18 1.45 0.23 0.43 CHEMBL813625
ChEMBL F2 12 0.80 0.66 0.50 CHEMBL814319
ChEMBL F2 6 0.79 0.76 0.73 CHEMBL828902
ChEMBL F2 24 1.10 0.66 0.60 CHEMBL870018
ChEMBL F2 24 1.74 0.22 0.35 CHEMBL884569
ChEMBL F2 9 0.44 0.96 0.89 CHEMBL924350
ChEMBL F2 17 0.82 0.24 0.41 CHEMBL934691
ChEMBL F7 16 1.35 0.62 0.64 CHEMBL1005612
ChEMBL F7 22 1.51 0.38 0.39 CHEMBL3129741
ChEMBL FABP4 35 0.86 0.39 0.53 CHEMBL3888563
ChEMBL FKBP1A 10 0.70 0.66 0.42 CHEMBL678145
ChEMBL GAK 21 1.11 0.63 0.56 CHEMBL4736826
ChEMBL GAK 9 0.96 0.33 0.44 CHEMBL5217398
ChEMBL GCKR 24 1.14 0.72 0.70 CHEMBL3131528
ChEMBL GCKR 11 0.69 0.87 0.67 CHEMBL3751185
ChEMBL GCKR 11 0.74 0.87 0.67 CHEMBL3751192
ChEMBL GRK2 14 1.14 0.46 0.47 CHEMBL4703614
ChEMBL GSK3B 25 0.75 0.73 0.71 CHEMBL1031513
ChEMBL GSK3B 22 1.31 0.58 0.53 CHEMBL1102983
ChEMBL GSK3B 20 1.10 0.43 0.56 CHEMBL1960393
ChEMBL GSK3B 34 1.33 0.46 0.40 CHEMBL5252935
ChEMBL HSP90AA1 18 0.98 0.29 0.11 CHEMBL3107812
ChEMBL HSP90AA1 13 1.59 0.41 0.50 CHEMBL3387537
ChEMBL HSP90AA1 9 0.99 0.62 0.67 CHEMBL3427922
ChEMBL HSP90AA1 23 1.60 0.38 0.44 CHEMBL3885742
ChEMBL HSP90AA1 12 0.69 0.76 0.56 CHEMBL3885778
ChEMBL HSP90AA1 10 1.11 0.48 0.42 CHEMBL3885779
ChEMBL HSP90AA1 7 0.74 0.34 0.59 CHEMBL4372487
ChEMBL HSP90AA1 11 0.67 0.76 0.56 CHEMBL832973
ChEMBL IDH1 19 1.15 0.76 0.67 CHEMBL4360242
ChEMBL IDH2 14 1.16 0.32 0.45 CHEMBL4628662
ChEMBL IGF1R 9 1.08 0.38 0.54 CHEMBL1045057
ChEMBL IGF1R 11 1.03 0.49 0.53 CHEMBL3424980
ChEMBL IRAK4 15 0.91 0.78 0.71 CHEMBL3737182
ChEMBL IRAK4 19 0.84 0.50 0.58 CHEMBL4015947
ChEMBL IRAK4 37 1.17 0.57 0.50 CHEMBL4047622
ChEMBL IRAK4 14 1.26 0.48 0.53 CHEMBL4323523
ChEMBL IRAK4 17 1.02 0.40 0.30 CHEMBL5105899
ChEMBL JAK1 21 0.91 0.31 0.36 CHEMBL2160360
ChEMBL JAK1 21 1.55 0.29 0.38 CHEMBL2395113
ChEMBL JAK1 31 0.63 0.72 0.66 CHEMBL2438692
ChEMBL JAK1 17 0.50 0.50 0.49 CHEMBL3705503
ChEMBL JAK1 23 0.95 0.63 0.57 CHEMBL3706193
ChEMBL JAK1 23 0.91 0.52 0.54 CHEMBL3784138
ChEMBL JAK1 20 1.42 0.47 0.56 CHEMBL3888748
ChEMBL JAK1 20 1.07 0.56 0.56 CHEMBL3888748
ChEMBL JAK1 14 1.37 0.32 0.23 CHEMBL4411594
ChEMBL JAK1 38 1.75 0.22 0.39 CHEMBL4612619
ChEMBL JAK1 10 0.51 0.65 0.72 CHEMBL4620434
ChEMBL JAK2 37 1.04 0.47 0.50 CHEMBL1044318
ChEMBL JAK2 20 1.24 0.37 0.54 CHEMBL1116984
ChEMBL JAK2 29 0.77 0.77 0.58 CHEMBL1685409
ChEMBL JAK2 43 0.96 0.37 0.47 CHEMBL1840262
ChEMBL JAK2 13 0.69 0.47 0.40 CHEMBL2160361
ChEMBL JAK2 34 1.00 0.57 0.61 CHEMBL2421805
ChEMBL JAK2 30 0.86 0.42 0.42 CHEMBL3374493
ChEMBL JAK2 16 1.41 0.64 0.62 CHEMBL3404501
ChEMBL JAK2 15 0.84 0.42 0.45 CHEMBL3625473
ChEMBL JAK2 10 1.39 0.42 0.54 CHEMBL3625512
ChEMBL JAK2 12 0.69 0.60 0.42 CHEMBL3627422
ChEMBL JAK2 20 0.92 0.87 0.67 CHEMBL3707950
ChEMBL JAK2 17 0.87 0.67 0.43 CHEMBL3707950
ChEMBL JAK2 20 0.86 0.65 0.69 CHEMBL3707950
ChEMBL JAK2 20 1.03 0.67 0.32 CHEMBL3707950
ChEMBL JAK2 9 1.30 0.77 0.56 CHEMBL4031305
ChEMBL JAK2 8 1.36 0.23 0.07 CHEMBL4046590
ChEMBL JAK2 15 0.83 0.55 0.44 CHEMBL4150584
ChEMBL KDR 25 1.39 0.50 0.44 CHEMBL2027406
ChEMBL KIF11 16 0.81 0.40 0.38 CHEMBL1023928
ChEMBL KIF11 14 0.70 0.61 0.59 CHEMBL1037992
ChEMBL KIF11 22 1.10 0.58 0.62 CHEMBL1694081
ChEMBL KIF11 17 1.30 0.33 0.23 CHEMBL3636399
ChEMBL KIF11 22 1.30 0.37 0.43 CHEMBL831535
ChEMBL KIF11 10 1.49 0.33 0.42 CHEMBL942113
ChEMBL KLK3 26 1.01 0.61 0.64 CHEMBL4844448
ChEMBL KLK7 17 0.74 0.18 0.39 CHEMBL4125121
ChEMBL LCK 19 0.93 0.36 0.34 CHEMBL902547
ChEMBL LCK 11 0.59 0.74 0.64 CHEMBL903614
ChEMBL LCK 32 1.98 0.31 0.40 CHEMBL913225
ChEMBL LCK 12 1.49 0.49 0.39 CHEMBL948988
ChEMBL LCK 25 1.99 0.41 0.52 CHEMBL951931
ChEMBL LCK 18 0.82 0.48 0.51 CHEMBL952120
ChEMBL LDHA 12 1.79 0.27 0.42 CHEMBL3369987
ChEMBL LDHA 13 0.84 0.65 0.49 CHEMBL5138278
ChEMBL MAOB 7 1.67 0.61 0.43 CHEMBL3588480
ChEMBL MAP2K1 18 1.32 0.57 0.08 CHEMBL1686836
ChEMBL MAP2K1 10 0.86 0.28 0.18 CHEMBL2092007
ChEMBL MAP2K1 22 1.00 0.47 0.45 CHEMBL3096357
ChEMBL MAP2K1 22 1.17 0.24 0.40 CHEMBL3266112
ChEMBL MAP3K12 20 0.55 0.60 0.54 CHEMBL3721107
ChEMBL MAP3K12 20 0.78 0.48 0.49 CHEMBL3721107
ChEMBL MAP3K12 18 0.88 0.58 0.51 CHEMBL3721107
ChEMBL MAP3K12 20 1.04 0.42 0.48 CHEMBL3721107
ChEMBL MAP3K5 17 1.00 0.56 0.26 CHEMBL4605628
ChEMBL MAP4K4 19 0.85 0.39 0.49 CHEMBL3265752
ChEMBL MAP4K4 12 0.77 0.41 0.26 CHEMBL3624922
ChEMBL MAP4K4 15 0.53 0.75 0.62 CHEMBL3755426
ChEMBL MAPK10 32 1.00 0.22 0.31 CHEMBL1063579
ChEMBL MAPK10 26 1.12 0.43 0.37 CHEMBL2379720
ChEMBL MAPK10 17 1.49 0.40 0.43 CHEMBL3375438
ChEMBL MAPK10 18 0.73 0.45 0.41 CHEMBL3578950
ChEMBL MAPK14 11 0.66 0.52 0.50 CHEMBL1024853
ChEMBL MAPK14 24 0.84 0.58 0.60 CHEMBL1053415
ChEMBL MAPK14 28 1.04 0.48 0.45 CHEMBL1063098
ChEMBL MAPK14 8 0.65 0.66 0.50 CHEMBL1101788
ChEMBL MAPK14 19 1.18 0.31 0.31 CHEMBL1110043
ChEMBL MAPK14 21 0.83 0.52 0.49 CHEMBL1251166
ChEMBL MAPK14 35 0.88 0.41 0.47 CHEMBL1769102
ChEMBL MAPK14 18 1.30 0.70 0.37 CHEMBL1787752
ChEMBL MAPK14 15 0.93 0.30 0.38 CHEMBL1787755
ChEMBL MAPK14 17 1.36 0.26 0.40 CHEMBL1804666
ChEMBL MAPK14 8 0.73 0.40 0.50 CHEMBL1805307
ChEMBL MAPK14 17 1.05 0.67 0.70 CHEMBL1825474
ChEMBL MAPK14 19 1.07 0.48 0.57 CHEMBL1825475
ChEMBL MAPK14 21 1.80 0.29 0.31 CHEMBL1913342
ChEMBL MAPK14 11 1.47 0.45 0.70 CHEMBL2061259
ChEMBL MAPK14 19 0.78 0.43 0.38 CHEMBL2184768
ChEMBL MAPK14 29 0.90 0.31 0.44 CHEMBL2317232
ChEMBL MAPK14 41 1.12 0.30 0.36 CHEMBL3070436
ChEMBL MAPK14 35 1.57 0.33 0.33 CHEMBL3705800
ChEMBL MAPK14 15 0.52 0.57 0.38 CHEMBL4019402
ChEMBL MAPK14 17 1.79 0.39 0.53 CHEMBL732094
ChEMBL MAPK14 9 1.42 0.68 0.56 CHEMBL734085
ChEMBL MAPK14 9 1.65 0.54 0.56 CHEMBL734088
ChEMBL MAPK14 35 1.17 0.28 0.31 CHEMBL859283
ChEMBL MAPK14 17 1.03 0.58 0.66 CHEMBL929947
ChEMBL MAPK14 5 0.96 0.57 0.40 CHEMBL983811
ChEMBL MAPK14 13 1.93 0.33 0.41 CHEMBL997720
ChEMBL MAPK1 21 1.03 0.38 0.45 CHEMBL4425912
ChEMBL MAPK7 26 0.99 0.38 0.37 CHEMBL5166085
ChEMBL MAPK8 29 0.95 0.37 0.43 CHEMBL2429340
ChEMBL MAPK8 15 0.78 0.74 0.58 CHEMBL3705344
ChEMBL MAPKAPK2 17 1.33 0.19 0.40 CHEMBL1072653
ChEMBL MCL1 10 1.07 0.73 0.42 CHEMBL3417960
ChEMBL MCL1 10 0.97 0.61 0.29 CHEMBL3417961
ChEMBL MCL1 20 1.45 0.80 0.61 CHEMBL3429294
ChEMBL MDM2 12 0.46 0.31 0.30 CHEMBL3705138
ChEMBL MELK 13 0.91 0.57 0.35 CHEMBL3824963
ChEMBL MELK 8 0.79 0.72 0.62 CHEMBL4006633
ChEMBL MERTK 43 1.51 0.39 0.35 CHEMBL3094776
ChEMBL MERTK 40 1.23 0.45 0.49 CHEMBL3097238
ChEMBL METAP2 34 1.48 0.31 0.24 CHEMBL4397057
ChEMBL MET 10 0.78 0.34 0.40 CHEMBL1038130
ChEMBL MET 8 1.05 0.90 0.79 CHEMBL2032485
ChEMBL MET 22 2.00 0.71 0.51 CHEMBL3226601
ChEMBL MET 12 1.24 0.84 0.24 CHEMBL3266281
ChEMBL MET 21 0.94 0.61 0.59 CHEMBL3404455
ChEMBL MET 27 1.30 0.58 0.41 CHEMBL3418289
ChEMBL MET 9 1.08 0.51 0.11 CHEMBL3816036
ChEMBL MET 16 0.60 0.61 0.66 CHEMBL4426787
ChEMBL MMP13 13 1.22 0.83 0.58 CHEMBL1798873
ChEMBL MMP13 31 1.25 0.69 0.57 CHEMBL3373425
ChEMBL MMP13 34 1.03 0.59 0.57 CHEMBL3388707
ChEMBL MTAP 17 0.98 0.40 0.38 CHEMBL2073357
ChEMBL NAMPT 39 1.53 0.25 0.21 CHEMBL2395457
ChEMBL NAMPT 36 1.21 0.30 0.31 CHEMBL2396492
ChEMBL NAMPT 20 0.98 0.45 0.34 CHEMBL3888190
ChEMBL NAMPT 20 1.22 0.48 0.43 CHEMBL3888190
ChEMBL NAMPT 15 1.37 0.64 0.68 CHEMBL3888190
ChEMBL NAMPT 20 0.73 0.51 0.44 CHEMBL3888190
ChEMBL NAMPT 19 0.84 0.56 0.49 CHEMBL3888190
ChEMBL NAMPT 15 0.59 0.63 0.49 CHEMBL3888190
ChEMBL NAMPT 15 0.55 0.59 0.60 CHEMBL3888190
ChEMBL NAMPT 15 0.84 0.43 0.50 CHEMBL3888190
ChEMBL NAMPT 20 0.53 0.70 0.62 CHEMBL3888190
ChEMBL NAMPT 20 0.65 0.42 0.35 CHEMBL3888190
ChEMBL NAMPT 19 0.70 0.46 0.52 CHEMBL3888190
ChEMBL NAMPT 38 1.01 0.42 0.53 CHEMBL4036655
ChEMBL NEK2 11 1.12 0.35 0.45 CHEMBL1693342
ChEMBL NEK2 19 1.42 0.42 0.46 CHEMBL2044151
ChEMBL NQO1 13 0.61 0.51 0.49 CHEMBL1045769
ChEMBL NQO2 9 0.79 0.22 0.39 CHEMBL1772363
ChEMBL NR1H2 8 1.61 0.63 0.64 CHEMBL907758
ChEMBL NR3C1 21 1.19 0.67 0.62 CHEMBL4031186
ChEMBL NTRK1 10 1.13 0.39 0.38 CHEMBL5146064
ChEMBL NUDT1 9 1.75 0.31 0.48 CHEMBL4673830
ChEMBL OGA 10 0.96 0.52 0.42 CHEMBL3887929
ChEMBL OGA 31 1.95 0.20 0.33 CHEMBL4355754
ChEMBL PAK4 38 1.97 0.66 0.66 CHEMBL4033368
ChEMBL PARP1 36 1.46 0.20 0.49 CHEMBL1010815
ChEMBL PARP1 28 1.68 0.61 0.54 CHEMBL1115415
ChEMBL PARP2 16 1.45 0.35 0.55 CHEMBL3607347
ChEMBL PDE10A 36 0.73 0.44 0.48 CHEMBL1780568
ChEMBL PDE10A 42 0.80 0.54 0.53 CHEMBL1959835
ChEMBL PDE10A 28 1.06 0.47 0.56 CHEMBL1960211
ChEMBL PDE10A 33 0.86 0.27 0.31 CHEMBL2020845
ChEMBL PDE10A 33 0.77 0.23 0.30 CHEMBL2071880
ChEMBL PDE10A 17 1.46 0.37 0.50 CHEMBL3297609
ChEMBL PDE10A 28 1.59 0.55 0.61 CHEMBL3632375
ChEMBL PDE10A 15 1.22 0.52 0.44 CHEMBL3705240
ChEMBL PDE10A 15 0.79 0.69 0.66 CHEMBL3705240
ChEMBL PDE10A 20 0.62 0.67 0.68 CHEMBL3888829
ChEMBL PDE1B 13 1.16 0.51 0.53 CHEMBL4011522
ChEMBL PDE2A 21 1.30 0.50 0.56 CHEMBL4008514
ChEMBL PDE2A 16 1.35 0.38 0.27 CHEMBL4181710
ChEMBL PDE4B 13 0.62 0.79 0.68 CHEMBL3374901
ChEMBL PDE4D 12 1.05 0.55 0.61 CHEMBL3374902
ChEMBL PDE4D 21 1.18 0.39 0.43 CHEMBL3375590
ChEMBL PDE4D 13 1.15 0.21 0.41 CHEMBL4397899
ChEMBL PDE5A 12 1.58 0.24 0.38 CHEMBL1107382
ChEMBL PDE5A 22 1.74 0.50 0.43 CHEMBL2184512
ChEMBL PDE5A 14 0.80 0.48 0.54 CHEMBL968866
ChEMBL PDK2 30 0.84 0.62 0.63 CHEMBL4403261
ChEMBL PDK2 20 0.45 0.88 0.82 CHEMBL5057865
ChEMBL PDPK1 43 1.66 0.51 0.55 CHEMBL1768778
ChEMBL PDPK1 11 1.01 0.53 0.20 CHEMBL1942054
ChEMBL PDPK1 22 1.36 0.37 0.55 CHEMBL3815750
ChEMBL PDPK1 15 0.82 0.24 0.25 CHEMBL900101
ChEMBL PFKFB3 26 1.50 0.41 0.55 CHEMBL3425140
ChEMBL PGR 15 1.67 0.35 0.39 CHEMBL1054361
ChEMBL PHGDH 44 1.52 0.41 0.44 CHEMBL4375167
ChEMBL PHGDH 16 0.86 0.67 0.57 CHEMBL4375168
ChEMBL PIK3C3 17 0.84 0.23 0.32 CHEMBL3784185
ChEMBL PIK3CA 14 0.92 0.37 0.37 CHEMBL2400732
ChEMBL PIK3CA 27 1.80 0.31 0.41 CHEMBL3116932
ChEMBL PIK3CA 27 1.64 0.26 0.17 CHEMBL3611486
ChEMBL PIK3CA 21 1.72 0.41 0.50 CHEMBL4360966
ChEMBL PIK3CA 31 0.87 0.58 0.55 CHEMBL5153851
ChEMBL PIK3CA 15 1.61 0.22 0.26 CHEMBL887586
ChEMBL PIK3CG 22 0.97 0.24 0.42 CHEMBL1065056
ChEMBL PIK3CG 9 0.63 0.79 0.67 CHEMBL1108628
ChEMBL PIK3CG 10 1.04 0.50 0.47 CHEMBL2174949
ChEMBL PIM1 16 0.95 0.47 0.48 CHEMBL1022925
ChEMBL PIM1 12 0.77 0.55 0.50 CHEMBL2038828
ChEMBL PIM1 14 1.72 0.36 0.42 CHEMBL2149642
ChEMBL PIM1 17 1.99 0.60 0.50 CHEMBL3106177
ChEMBL PIM1 35 1.21 0.52 0.57 CHEMBL3301295
ChEMBL PIM1 13 1.28 0.69 0.71 CHEMBL3376646
ChEMBL PIM1 17 1.37 0.48 0.41 CHEMBL3887608
ChEMBL PIM1 20 0.89 0.57 0.49 CHEMBL3888377
ChEMBL PIM1 16 1.10 0.43 0.38 CHEMBL3888377
ChEMBL PIM1 15 1.31 0.21 0.45 CHEMBL4222672
ChEMBL PIM2 12 0.93 0.74 0.61 CHEMBL3376647
ChEMBL PLA2G7 19 0.95 0.47 0.49 CHEMBL3861790
ChEMBL PLA2G7 23 1.09 0.40 0.53 CHEMBL707410
ChEMBL PLAU 21 1.19 0.61 0.64 CHEMBL1026932
ChEMBL PLG 10 1.44 0.70 0.47 CHEMBL3295545
ChEMBL PNMT 9 0.52 0.89 0.94 CHEMBL890212
ChEMBL PNP 3 1.33 0.25 0.33 CHEMBL951777
ChEMBL PPARD 11 1.25 0.67 0.60 CHEMBL759401
ChEMBL PPARG 28 1.29 0.70 0.63 CHEMBL1004952
ChEMBL PPARG 26 1.30 0.31 0.43 CHEMBL1947820
ChEMBL PPARG 44 1.54 0.58 0.66 CHEMBL3706350
ChEMBL PPARG 20 1.19 0.62 0.56 CHEMBL3706350
ChEMBL PPARG 15 1.17 0.74 0.86 CHEMBL3706350
ChEMBL PPARG 15 1.16 0.61 0.55 CHEMBL3706350
ChEMBL PPARG 22 1.88 0.34 0.44 CHEMBL827222
ChEMBL PPARG 9 1.15 0.23 0.42 CHEMBL830853
ChEMBL PPARG 12 1.23 0.36 0.52 CHEMBL980390
ChEMBL PTGES 11 1.09 0.69 0.61 CHEMBL3999537
ChEMBL PTK2B 19 0.73 0.45 0.39 CHEMBL960612
ChEMBL PTK2 23 1.03 0.41 0.44 CHEMBL4832051
ChEMBL PTK2 23 1.26 0.86 0.73 CHEMBL962347
ChEMBL PTPN1 7 0.91 0.48 0.52 CHEMBL768521
ChEMBL RAF1 11 1.47 0.53 0.44 CHEMBL3267830
ChEMBL RARG 17 1.35 0.39 0.40 CHEMBL798022
ChEMBL RBP4 21 1.28 0.38 0.41 CHEMBL3380009
ChEMBL RBP4 31 1.59 0.36 0.45 CHEMBL3594968
ChEMBL REN 29 1.40 0.67 0.61 CHEMBL1039372
ChEMBL REN 26 1.52 0.58 0.56 CHEMBL1039373
ChEMBL REN 16 1.60 0.42 0.41 CHEMBL1054383
ChEMBL REN 23 1.18 0.62 0.43 CHEMBL3406487
ChEMBL REN 12 1.22 0.28 0.42 CHEMBL828516
ChEMBL REN 15 0.78 0.59 0.58 CHEMBL898576
ChEMBL REN 33 1.18 0.30 0.41 CHEMBL957839
ChEMBL RET 10 1.21 0.60 0.56 CHEMBL4836452
ChEMBL RIPK2 33 1.37 0.47 0.47 CHEMBL4135584
ChEMBL RIPK2 12 1.20 0.46 0.52 CHEMBL4269599
ChEMBL RIPK2 28 1.77 0.22 0.44 CHEMBL4771083
ChEMBL ROCK1 15 0.98 0.56 0.49 CHEMBL3887786
ChEMBL ROCK2 26 0.79 0.21 0.30 CHEMBL2444040
ChEMBL ROCK2 12 1.14 0.38 0.39 CHEMBL4669834
ChEMBL RORC 22 1.38 0.21 0.31 CHEMBL3270932
ChEMBL RORC 36 1.12 0.48 0.36 CHEMBL3599133
ChEMBL RORC 22 1.23 0.33 0.32 CHEMBL4197717
ChEMBL RPS6KA3 28 0.79 0.58 0.62 CHEMBL3607765
ChEMBL RPS6KA3 12 0.89 0.83 0.72 CHEMBL4266990
ChEMBL RPS6KA3 9 1.13 0.59 0.56 CHEMBL4266991
ChEMBL RXRA 10 0.99 0.64 0.64 CHEMBL797916
ChEMBL SLC5A2 10 1.07 0.56 0.69 CHEMBL1217373
ChEMBL SLC6A1 15 0.97 0.40 0.37 CHEMBL862288
ChEMBL SLC6A2 18 0.74 0.42 0.42 CHEMBL2211273
ChEMBL SMYD2 9 1.29 0.59 0.50 CHEMBL3592282
ChEMBL SPHK1 10 0.97 0.70 0.73 CHEMBL4009731
ChEMBL SPHK1 12 1.59 0.30 0.45 CHEMBL5165267
ChEMBL SPR 12 0.88 0.47 0.53 CHEMBL3887419
ChEMBL SPR 11 0.88 0.43 0.38 CHEMBL3887420
ChEMBL SRC 10 1.36 0.90 0.73 CHEMBL2039537
ChEMBL SRC 17 0.88 0.50 0.46 CHEMBL823232
ChEMBL STK3 8 0.71 0.42 0.64 CHEMBL3395732
ChEMBL SYK 21 1.56 0.29 0.31 CHEMBL1838853
ChEMBL SYK 19 0.77 0.44 0.49 CHEMBL2350855
ChEMBL SYK 21 0.76 0.28 0.11 CHEMBL945309
ChEMBL TEK 24 1.98 0.24 0.36 CHEMBL908503
ChEMBL TNKS 9 0.72 0.84 0.87 CHEMBL2384487
ChEMBL TPH1 38 1.03 0.20 0.12 CHEMBL4001798
ChEMBL TRAP1 8 1.33 0.57 0.21 CHEMBL3427925
ChEMBL TTBK1 20 1.71 0.26 0.25 CHEMBL5236876
ChEMBL TTK 13 1.24 0.31 0.46 CHEMBL2383388
ChEMBL TTK 15 1.00 0.62 0.56 CHEMBL3370374
ChEMBL TTK 25 0.86 0.74 0.73 CHEMBL3411333
ChEMBL TYMS 17 0.95 0.31 0.33 CHEMBL823516
ChEMBL USP7 45 1.33 0.67 0.61 CHEMBL4255847
ChEMBL USP7 12 1.22 0.28 0.00 CHEMBL5234060
ChEMBL WDR5 38 1.78 0.47 0.56 CHEMBL3875502
ChEMBL WEE1 10 1.44 0.48 0.58 CHEMBL5230681
ChEMBL WEE1 15 1.05 0.55 0.40 CHEMBL829373
Covalent CAPN1 7 0.70 0.02 -0.05 Chatterjee1996
Covalent CRUZAIN 20 0.86 0.43 0.36 Avelar2015
Covalent hCatL 8 0.86 0.47 0.69 Bonatto2021
Covalent hCatL 7 1.43 0.35 -0.62 Hardegger2011
Covalent hCatL 5 0.40 0.81 0.80 Lameira2019
CyclicPeptide Menin 16 0.90 0.46 0.50
CyclicPeptide PCSK9 18 0.77 0.51 0.47
GPCR A2A 10 0.76 0.83 0.69 Deflorian
GPCR A2A 7 0.54 0.84 0.62 Lenselink
GPCR A2A 9 0.91 0.50 0.39 Minetti
GPCR A2A 7 0.38 0.33 0.62 Piersanti
GPCR CXCR4 9 1.11 0.44 0.25
GPCR D3 6 1.09 0.67 0.87
GPCR DOR 11 0.83 0.59 0.60
GPCR OX2-set1 27 0.88 0.57 0.57
GPCR OX2-set2 24 1.07 0.25 0.35
GPCR TA1 8 1.07 0.58 0.43
GPCR beta1 9 0.91 0.14 0.22
GPCR mGluR5 12 1.16 0.73 0.79
Hermite 3CLPro 5 0.83 0.69 0.80
Hermite ACK1 6 1.10 0.71 0.60
Hermite BCL6 6 1.01 0.84 0.60
Hermite CDK4 6 0.38 0.84 0.87
Hermite Eg5 7 0.40 0.58 0.52
Hermite FKBP12 6 0.53 0.84 0.87
Hermite FXR 6 0.69 0.69 0.60
Hermite Galectin-3 8 0.90 0.89 0.93
Hermite HNE 6 1.28 0.96 0.73
Hermite HSP90 11 1.29 0.71 0.73
Hermite KRAS-G12D 10 0.76 0.91 0.87
Hermite PAK4 10 0.58 0.66 0.64
Hermite Pka 8 0.51 0.87 0.79
Hermite mGluR5 12 1.16 0.73 0.78
JACS8 BACE 36 0.80 0.47 0.49
JACS8 CDK2 16 0.81 0.54 0.53
JACS8 JNK1 21 0.65 0.59 0.63
JACS8 MCL1 42 1.19 0.57 0.57
JACS8 P38 34 0.92 0.42 0.54
JACS8 PTP1B 23 0.91 0.57 0.67
JACS8 TYK2 16 0.81 0.63 0.55
JACS8 Thrombin 11 0.78 0.66 0.64
Merck8 CDK8 32 0.87 0.84 0.70
Merck8 EG5 28 0.84 0.54 0.46
Merck8 HIF-2α 41 1.54 0.22 0.28
Merck8 PFKFB3 40 1.06 0.39 0.44
Merck8 SHP2 26 1.79 0.04 0.12
Merck8 SYK 48 1.56 0.26 0.42
Merck8 TNKS2 33 1.03 0.24 0.28
Merck8 c-Met 24 1.01 0.79 0.73
WaterSet Brd4(1)-ASH106 8 0.66 0.62 0.79
WaterSet Chk1 13 1.02 0.53 0.61
WaterSet HSP90 11 1.20 0.65 0.56 Kung
WaterSet HSP90 4 0.43 0.95 1.00 Woodhead
WaterSet Scytalone-Dehydratase 7 1.35 0.71 0.62
WaterSet Taf1(2) 8 0.46 0.67 0.36
WaterSet Thrombin 21 0.79 0.56 0.58
WaterSet Urokinase 4 0.55 0.60 1.00

Repository Structure

Each system is organized into a separate folder, containing:

scripts/
└── gen_figure.py       # Script for generating dG comparison plots based on result_dG.csv

uni_fep_benchmarks/
│── system_1/  
│   ├── README.md        # Brief description of the system  
│   ├── protein.pdb      # Protein structure file in PDB format  
│   ├── ref_ligand.sdf   # Reference ligand file in SDF format  
│   ├── result_dG.png    # Visualization of FEP-calculated dG  
│   ├── result_dG.csv    # Numerical results of dG comparisons  
│  
│── system_2/  
│   ├── README.md  
│   ├── protein.pdb     
│   ├── ref_ligand.sdf  
│   ├── result_dG.png  
│   ├── result_dG.csv  
│  
└── ...

File Descriptions

  • README.md: Contains a brief summary of the system, including error statistics (e.g., RMSE of dG and ddG).
  • protein.pdb: The protein structure file in PDB format required for FEP calculations.
  • ref_ligand.sdf: The reference ligand file in SDF format used to define the ligand in the system.
  • result_dG.png: Graphical representation of FEP-derived binding free energies (dG) compared to experimental values.
  • result_dG.csv: A table containing RBFE-predicted binding free energies (fep_dG) and experimental measurements (exp_dG).

result_dG.csv Example (RBFE-calculated dG values)

ligand_smiles ligand_name exp_dG (kcal/mol) fep_dG (kcal/mol) fep_dG_std (kcal/mol)
'Ligand_SMILES' 'Ligand_Name' -7.5 -7.2 0.15
'Ligand_SMILES' 'Ligand_Name' -8.1 -7.9 0.08

Data Update Guidelines

When submitting new benchmark data via a Merge Request, please provide the following:

  1. Name all new folders using the format Series|Target|Description.
  2. Include the required files in each system folder: protein.pdb and ref_ligand.sdf along with the existing files.
  3. Update the benchmark summary table by running: 
    python scripts/update_summary_table.py

Citation

If you use Uni-FEP-Benchmarks in your research, please cite:

Zou, R., Wang, L., Wang, X., Ding, Y. and Zheng, H., 2025. Breaking Barriers in FEP Benchmarking: A Large-Scale Dataset Reflecting Real-World Drug Discovery Challenges. ChemRxiv. https://chemrxiv.org/engage/chemrxiv/article-details/687294afe1957b8c618d81e6

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Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.

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