BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

246 related articles for article (PubMed ID: 35121854)

  • 1. 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]  

  • 2. DD-GUI: a graphical user interface for deep learning-accelerated virtual screening of large chemical libraries (Deep Docking).
    Yaacoub JC; Gleave J; Gentile F; Stern A; Cherkasov A
    Bioinformatics; 2022 Jan; 38(4):1146-1148. PubMed ID: 34788802
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Streamlining Large Chemical Library Docking with Artificial Intelligence: the PyRMD2Dock Approach.
    Roggia M; Natale B; Amendola G; Di Maro S; Cosconati S
    J Chem Inf Model; 2024 Apr; 64(7):2143-2149. PubMed ID: 37552222
    [TBL] [Abstract][Full Text] [Related]  

  • 4. 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]  

  • 5. Deep Docking: A Deep Learning Platform for Augmentation of Structure Based Drug Discovery.
    Gentile F; Agrawal V; Hsing M; Ton AT; Ban F; Norinder U; Gleave ME; Cherkasov A
    ACS Cent Sci; 2020 Jun; 6(6):939-949. PubMed ID: 32607441
    [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. 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]  

  • 8. VirtualFlow Ants-Ultra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization.
    Gorgulla C; Çınaroğlu SS; Fischer PD; Fackeldey K; Wagner G; Arthanari H
    Int J Mol Sci; 2021 May; 22(11):. PubMed ID: 34071676
    [TBL] [Abstract][Full Text] [Related]  

  • 9. 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]  

  • 10. An open-source drug discovery platform enables ultra-large virtual screens.
    Gorgulla C; Boeszoermenyi A; Wang ZF; Fischer PD; Coote PW; Padmanabha Das KM; Malets YS; Radchenko DS; Moroz YS; Scott DA; Fackeldey K; Hoffmann M; Iavniuk I; Wagner G; Arthanari H
    Nature; 2020 Apr; 580(7805):663-668. PubMed ID: 32152607
    [TBL] [Abstract][Full Text] [Related]  

  • 11. 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]  

  • 12. 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]  

  • 13. Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking.
    Marin E; Kovaleva M; Kadukova M; Mustafin K; Khorn P; Rogachev A; Mishin A; Guskov A; Borshchevskiy V
    J Chem Inf Model; 2024 Apr; 64(7):2612-2623. PubMed ID: 38157481
    [TBL] [Abstract][Full Text] [Related]  

  • 14. Efficient iterative virtual screening with Apache Spark and conformal prediction.
    Ahmed L; Georgiev V; Capuccini M; Toor S; Schaal W; Laure E; Spjuth O
    J Cheminform; 2018 Mar; 10(1):8. PubMed ID: 29492726
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Integrating sampling techniques and inverse virtual screening: toward the discovery of artificial peptide-based receptors for ligands.
    Pérez GM; Salomón LA; Montero-Cabrera LA; de la Vega JM; Mascini M
    Mol Divers; 2016 May; 20(2):421-38. PubMed ID: 26553204
    [TBL] [Abstract][Full Text] [Related]  

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

  • 17. AI-based prediction of new binding site and virtual screening for the discovery of novel P2X3 receptor antagonists.
    Kang KM; Lee I; Nam H; Kim YC
    Eur J Med Chem; 2022 Oct; 240():114556. PubMed ID: 35849939
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Hierarchical virtual screening approaches in small molecule drug discovery.
    Kumar A; Zhang KY
    Methods; 2015 Jan; 71():26-37. PubMed ID: 25072167
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Assessing and improving the performance of consensus docking strategies using the DockBox package.
    Preto J; Gentile F
    J Comput Aided Mol Des; 2019 Sep; 33(9):817-829. PubMed ID: 31578656
    [TBL] [Abstract][Full Text] [Related]  

  • 20. Maximizing the integration of virtual and experimental screening in hit discovery.
    Bajusz D; Keserű GM
    Expert Opin Drug Discov; 2022 Jun; 17(6):629-640. PubMed ID: 35671403
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 13.