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 *

408 related articles for article (PubMed ID: 27159844)

  • 1. Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics.
    Chiu SH; Xie L
    J Chem Inf Model; 2016 Jun; 56(6):1164-74. PubMed ID: 27159844
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Constructing Interconsistent, Reasonable, and Predictive Models for Both the Kinetic and Thermodynamic Properties of HIV-1 Protease Inhibitors.
    Qu S; Huang S; Pan X; Yang L; Mei H
    J Chem Inf Model; 2016 Oct; 56(10):2061-2068. PubMed ID: 27624663
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Estimation of Protein-Ligand Unbinding Kinetics Using Non-Equilibrium Targeted Molecular Dynamics Simulations.
    Wolf S; Amaral M; Lowinski M; Vallée F; Musil D; Güldenhaupt J; Dreyer MK; Bomke J; Frech M; Schlitter J; Gerwert K
    J Chem Inf Model; 2019 Dec; 59(12):5135-5147. PubMed ID: 31697501
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics.
    Badaoui M; Buigues PJ; Berta D; Mandana GM; Gu H; Földes T; Dickson CJ; Hornak V; Kato M; Molteni C; Parsons S; Rosta E
    J Chem Theory Comput; 2022 Apr; 18(4):2543-2555. PubMed ID: 35195418
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Computational modeling approaches to quantitative structure-binding kinetics relationships in drug discovery.
    De Benedetti PG; Fanelli F
    Drug Discov Today; 2018 Jul; 23(7):1396-1406. PubMed ID: 29574212
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Baseline Model for Predicting Protein-Ligand Unbinding Kinetics through Machine Learning.
    Amangeldiuly N; Karlov D; Fedorov MV
    J Chem Inf Model; 2020 Dec; 60(12):5946-5956. PubMed ID: 33183000
    [TBL] [Abstract][Full Text] [Related]  

  • 7. New approaches for computing ligand-receptor binding kinetics.
    Bruce NJ; Ganotra GK; Kokh DB; Sadiq SK; Wade RC
    Curr Opin Struct Biol; 2018 Apr; 49():1-10. PubMed ID: 29132080
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Unbinding Kinetics of a p38 MAP Kinase Type II Inhibitor from Metadynamics Simulations.
    Casasnovas R; Limongelli V; Tiwary P; Carloni P; Parrinello M
    J Am Chem Soc; 2017 Apr; 139(13):4780-4788. PubMed ID: 28290199
    [TBL] [Abstract][Full Text] [Related]  

  • 9. The prediction of protein-ligand unbinding for modern drug discovery.
    Zhang Q; Zhao N; Meng X; Yu F; Yao X; Liu H
    Expert Opin Drug Discov; 2022 Feb; 17(2):191-205. PubMed ID: 34731059
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.
    Deganutti G; Moro S
    Future Med Chem; 2017 Apr; 9(5):507-523. PubMed ID: 28362130
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Impact of human galectin-1 binding to saccharide ligands on dimer dissociation kinetics and structure.
    Romero JM; Trujillo M; Estrin DA; Rabinovich GA; Di Lella S
    Glycobiology; 2016 Dec; 26(12):1317-1327. PubMed ID: 27222530
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations.
    Gobbo D; Piretti V; Di Martino RMC; Tripathi SK; Giabbai B; Storici P; Demitri N; Girotto S; Decherchi S; Cavalli A
    J Chem Theory Comput; 2019 Aug; 15(8):4646-4659. PubMed ID: 31246463
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Enhanced Sampling Simulations of Ligand Unbinding Kinetics Controlled by Protein Conformational Changes.
    Zhou Y; Zou R; Kuang G; Långström B; Halldin C; Ågren H; Tu Y
    J Chem Inf Model; 2019 Sep; 59(9):3910-3918. PubMed ID: 31454236
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Machine learning in computational docking.
    Khamis MA; Gomaa W; Ahmed WF
    Artif Intell Med; 2015 Mar; 63(3):135-52. PubMed ID: 25724101
    [TBL] [Abstract][Full Text] [Related]  

  • 15. How Robust Is the Ligand Binding Transition State?
    Bose S; Lotz SD; Deb I; Shuck M; Lee KSS; Dickson A
    J Am Chem Soc; 2023 Nov; 145(46):25318-25331. PubMed ID: 37943667
    [TBL] [Abstract][Full Text] [Related]  

  • 16. SMD-Based Interaction-Energy Fingerprints Can Predict Accurately the Dissociation Rate Constants of HIV-1 Protease Inhibitors.
    Huang S; Zhang D; Mei H; Kevin M; Qu S; Pan X; Lu L
    J Chem Inf Model; 2019 Jan; 59(1):159-169. PubMed ID: 30422654
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Variational implicit-solvent predictions of the dry-wet transition pathways for ligand-receptor binding and unbinding kinetics.
    Zhou S; Weiß RG; Cheng LT; Dzubiella J; McCammon JA; Li B
    Proc Natl Acad Sci U S A; 2019 Jul; 116(30):14989-14994. PubMed ID: 31270236
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Residence Time Prediction of Type 1 and 2 Kinase Inhibitors from Unbinding Simulations.
    Braka A; Garnier N; Bonnet P; Aci-Sèche S
    J Chem Inf Model; 2020 Jan; 60(1):342-348. PubMed ID: 31834793
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Large-scale integrated super-computing platform for next generation virtual drug discovery.
    Mitchell W; Matsumoto S
    Curr Opin Chem Biol; 2011 Aug; 15(4):553-9. PubMed ID: 21723773
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Ligand-Binding Calculations with Metadynamics.
    Provasi D
    Methods Mol Biol; 2019; 2022():233-253. PubMed ID: 31396906
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 21.