BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

141 related articles for article (PubMed ID: 37802967)

  • 1. HIt Discovery using docking ENriched by GEnerative Modeling (HIDDEN GEM): A novel computational workflow for accelerated virtual screening of ultra-large chemical libraries.
    Popov KI; Wellnitz J; Maxfield T; Tropsha A
    Mol Inform; 2024 Jan; 43(1):e202300207. PubMed ID: 37802967
    [TBL] [Abstract][Full Text] [Related]  

  • 2. Artificial intelligence-enabled virtual screening of ultra-large chemical libraries with deep docking.
    Gentile F; Yaacoub JC; Gleave J; Fernandez M; Ton AT; Ban F; Stern A; Cherkasov A
    Nat Protoc; 2022 Mar; 17(3):672-697. PubMed ID: 35121854
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Deep Learning with Geometry-Enhanced Molecular Representation for Augmentation of Large-Scale Docking-Based Virtual Screening.
    Yu L; He X; Fang X; Liu L; Liu J
    J Chem Inf Model; 2023 Nov; 63(21):6501-6514. PubMed ID: 37882338
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Machine Learning-Boosted Docking Enables the Efficient Structure-Based Virtual Screening of Giga-Scale Enumerated Chemical Libraries.
    Sivula T; Yetukuri L; Kalliokoski T; Käsnänen H; Poso A; Pöhner I
    J Chem Inf Model; 2023 Sep; 63(18):5773-5783. PubMed ID: 37655823
    [TBL] [Abstract][Full Text] [Related]  

  • 5. Efficient Exploration of Chemical Space with Docking and Deep Learning.
    Yang Y; Yao K; Repasky MP; Leswing K; Abel R; Shoichet BK; Jerome SV
    J Chem Theory Comput; 2021 Nov; 17(11):7106-7119. PubMed ID: 34592101
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
    Sadybekov AA; Sadybekov AV; Liu Y; Iliopoulos-Tsoutsouvas C; Huang XP; Pickett J; Houser B; Patel N; Tran NK; Tong F; Zvonok N; Jain MK; Savych O; Radchenko DS; Nikas SP; Petasis NA; Moroz YS; Roth BL; Makriyannis A; Katritch V
    Nature; 2022 Jan; 601(7893):452-459. PubMed ID: 34912117
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Structure-Based Virtual Screening of Commercially Available Compound Libraries.
    Kireev D
    Methods Mol Biol; 2016; 1439():65-76. PubMed ID: 27316988
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Structure-Based Virtual Screening.
    Li Q; Shah S
    Methods Mol Biol; 2017; 1558():111-124. PubMed ID: 28150235
    [TBL] [Abstract][Full Text] [Related]  

  • 9. The Pan-Canadian Chemical Library: A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening.
    Bedart C; Shimokura G; West FG; Wood TE; Batey RA; Irwin JJ; Schapira M
    Sci Data; 2024 Jun; 11(1):597. PubMed ID: 38844472
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Integrating DNA-encoded chemical libraries with virtual combinatorial library screening: Optimizing a PARP10 inhibitor.
    Lemke M; Ravenscroft H; Rueb NJ; Kireev D; Ferraris D; Franzini RM
    Bioorg Med Chem Lett; 2020 Oct; 30(19):127464. PubMed ID: 32768646
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Correlation of protein binding pocket properties with hits' chemistries used in generation of ultra-large virtual libraries.
    Song RX; Nicklaus MC; Tarasova NI
    J Comput Aided Mol Des; 2024 May; 38(1):22. PubMed ID: 38753096
    [TBL] [Abstract][Full Text] [Related]  

  • 12. DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations.
    Cuzzolin A; Sturlese M; Malvacio I; Ciancetta A; Moro S
    Molecules; 2015 May; 20(6):9977-93. PubMed ID: 26035098
    [TBL] [Abstract][Full Text] [Related]  

  • 13. Novel tumor necrosis factor-α (TNF-α) inhibitors from small molecule library screening for their therapeutic activity profiles against rheumatoid arthritis using target-driven approaches and binary QSAR models.
    Zaka M; Abbasi BH; Durdagi S
    J Biomol Struct Dyn; 2019 Jun; 37(9):2464-2476. PubMed ID: 30047845
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Advances in the discovery of new chemotypes through ultra-large library docking.
    Potlitz F; Link A; Schulig L
    Expert Opin Drug Discov; 2023 Mar; 18(3):303-313. PubMed ID: 36714919
    [TBL] [Abstract][Full Text] [Related]  

  • 15. High throughput virtual screening (HTVS) of peptide library: Technological advancement in ligand discovery.
    Tripathi NM; Bandyopadhyay A
    Eur J Med Chem; 2022 Dec; 243():114766. PubMed ID: 36122548
    [TBL] [Abstract][Full Text] [Related]  

  • 16. NeuralDock: Rapid and Conformation-Agnostic Docking of Small Molecules.
    Sha CM; Wang J; Dokholyan NV
    Front Mol Biosci; 2022; 9():867241. PubMed ID: 35392534
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Docking and Virtual Screening in Drug Discovery.
    Kontoyianni M
    Methods Mol Biol; 2017; 1647():255-266. PubMed ID: 28809009
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Charting a Path to Success in Virtual Screening.
    Forli S
    Molecules; 2015 Oct; 20(10):18732-58. PubMed ID: 26501243
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Exploration of a Large Virtual Chemical Space: Identification of Potent Inhibitors of Lactate Dehydrogenase-A against Pancreatic Cancer.
    Sharma H; Sharma P; Urquiza U; Chastain LR; Ihnat MA
    J Chem Inf Model; 2023 Feb; 63(3):1028-1043. PubMed ID: 36646658
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Uni-Dock: GPU-Accelerated Docking Enables Ultralarge Virtual Screening.
    Yu Y; Cai C; Wang J; Bo Z; Zhu Z; Zheng H
    J Chem Theory Comput; 2023 Jun; 19(11):3336-3345. PubMed ID: 37125970
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 8.