These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

50 related articles for article (PubMed ID: 37594480)

  • 1. FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning.
    de Oliveira C; Leswing K; Feng S; Kanters R; Abel R; Bhat S
    J Chem Inf Model; 2023 Sep; 63(17):5592-5603. PubMed ID: 37594480
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Relative Binding Free Energy Calculations Applied to Protein Homology Models.
    Cappel D; Hall ML; Lenselink EB; Beuming T; Qi J; Bradner J; Sherman W
    J Chem Inf Model; 2016 Dec; 56(12):2388-2400. PubMed ID: 28024402
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead Optimization.
    Hu R; Zhang J; Kang Y; Wang Z; Pan P; Deng Y; Hsieh CY; Hou T
    J Chem Theory Comput; 2024 Feb; 20(3):1465-1478. PubMed ID: 38300792
    [TBL] [Abstract][Full Text] [Related]  

  • 4. The maximal and current accuracy of rigorous protein-ligand binding free energy calculations.
    Ross GA; Lu C; Scarabelli G; Albanese SK; Houang E; Abel R; Harder ED; Wang L
    Commun Chem; 2023 Oct; 6(1):222. PubMed ID: 37838760
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Accuracy and Precision of Alchemical Relative Free Energy Predictions with and without Replica-Exchange.
    Wan S; Tresadern G; Pérez-Benito L; van Vlijmen H; Coveney PV
    Adv Theory Simul; 2020 Jan; 3(1):1900195. PubMed ID: 34527855
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation Calculations.
    Sampson JM; Cannon DA; Duan J; Epstein JCK; Sergeeva AP; Katsamba PS; Mannepalli SM; Bahna FA; Adihou H; Guéret SM; Gopalakrishnan R; Geschwindner S; Rees DG; Sigurdardottir A; Wilkinson T; Dodd RB; De Maria L; Mobarec JC; Shapiro L; Honig B; Buchanan A; Friesner RA; Wang L
    J Mol Biol; 2024 Jun; 436(16):168640. PubMed ID: 38844044
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations.
    Sampson JM; Cannon DA; Duan J; Epstein JCK; Sergeeva AP; Katsamba PS; Mannepalli SM; Bahna FA; Adihou H; Guéret SM; Gopalakrishnan R; Geschwindner S; Rees DG; Sigurdardottir A; Wilkinson T; Dodd RB; De Maria L; Mobarec JC; Shapiro L; Honig B; Buchanan A; Friesner RA; Wang L
    bioRxiv; 2024 Apr; ():. PubMed ID: 38712280
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Free energy perturbation-based large-scale virtual screening for effective drug discovery against COVID-19.
    Li Z; Wu C; Li Y; Liu R; Lu K; Wang R; Liu J; Gong C; Yang C; Wang X; Zhan CG; Luo HB
    Int J High Perform Comput Appl; 2023 Jan; 37(1):45-57. PubMed ID: 38603271
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation.
    Sun S; Fushimi M; Rossetti T; Kaur N; Ferreira J; Miller M; Quast J; van den Heuvel J; Steegborn C; Levin LR; Buck J; Myers RW; Kargman S; Liverton N; Meinke PT; Huggins DJ
    J Chem Inf Model; 2023 May; 63(9):2828-2841. PubMed ID: 37060320
    [TBL] [Abstract][Full Text] [Related]  

  • 10. FEP Augmentation as a Means to Solve Data Paucity Problems for Machine Learning in Chemical Biology.
    Burger PB; Hu X; Balabin I; Muller M; Stanley M; Joubert F; Kaiser TM
    J Chem Inf Model; 2024 May; 64(9):3812-3825. PubMed ID: 38651738
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions.
    Hong RS; Rojas AV; Bhardwaj RM; Wang L; Mattei A; Abraham NS; Cusack KP; Pierce MO; Mondal S; Mehio N; Bordawekar S; Kym PR; Abel R; Sheikh AY
    J Med Chem; 2023 Dec; 66(23):15883-15893. PubMed ID: 38016916
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Accelerating and Automating the Free Energy Perturbation Absolute Binding Free Energy Calculation with the RED-E Function.
    Liu R; Li W; Yao Y; Wu Y; Luo HB; Li Z
    J Chem Inf Model; 2023 Dec; 63(24):7755-7767. PubMed ID: 38048439
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Alchemical absolute protein-ligand binding free energies for drug design.
    Khalak Y; Tresadern G; Aldeghi M; Baumann HM; Mobley DL; de Groot BL; Gapsys V
    Chem Sci; 2021 Oct; 12(41):13958-13971. PubMed ID: 34760182
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Reweighting from Molecular Mechanics Force Fields to the ANI-2x Neural Network Potential.
    Tkaczyk S; Karwounopoulos J; Schöller A; Woodcock HL; Langer T; Boresch S; Wieder M
    J Chem Theory Comput; 2024 Apr; 20(7):2719-2728. PubMed ID: 38527958
    [TBL] [Abstract][Full Text] [Related]  

  • 15. An Overview of the Free Energy Principle and Related Research.
    Zhang Z; Xu F
    Neural Comput; 2024 Apr; 36(5):963-1021. PubMed ID: 38457757
    [TBL] [Abstract][Full Text] [Related]  

  • 16. Assessing the Accuracy and Efficiency of Free Energy Differences Obtained from
    Olehnovics E; Liu YM; Mehio N; Sheikh AY; Shirts MR; Salvalaglio M
    J Chem Theory Comput; 2024 Jul; ():. PubMed ID: 38984825
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Extending the boundaries of cancer therapeutic complexity with literature text mining.
    Niezni D; Taub-Tabib H; Harris Y; Sason H; Amrusi Y; Meron-Azagury D; Avrashami M; Launer-Wachs S; Borchardt J; Kusold M; Tiktinsky A; Hope T; Goldberg Y; Shamay Y
    Artif Intell Med; 2023 Nov; 145():102681. PubMed ID: 37925210
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Adaptive lambda schemes for efficient relative binding free energy calculation.
    Zeng J; Qian Y
    J Comput Chem; 2024 May; 45(12):855-862. PubMed ID: 38153254
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Robust Optimization of Biological Protocols.
    Flaherty P; Davis RW
    Technometrics; 2015; 57(2):234-244. PubMed ID: 26417115
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Learned mappings for targeted free energy perturbation between peptide conformations.
    Willow SY; Kang L; Minh DDL
    J Chem Phys; 2023 Sep; 159(12):. PubMed ID: 38127367
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 3.