BIOMARKERS

Molecular Biopsy of Human Tumors

- a resource for Precision Medicine *

65 related articles for article (PubMed ID: 20873842)

  • 1. Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of HERG inhibition, solubility, and lipophilicity.
    Papadatos G; Alkarouri M; Gillet VJ; Willett P; Kadirkamanathan V; Luscombe CN; Bravi G; Richmond NJ; Pickett SD; Hussain J; Pritchard JM; Cooper AW; Macdonald SJ
    J Chem Inf Model; 2010 Oct; 50(10):1872-86. PubMed ID: 20873842
    [TBL] [Abstract][Full Text] [Related]  

  • 2. α-Fluorination of tropane compounds and its impact on physicochemical and ADME properties.
    Hoshikawa T; Kurokawa T; Yoshimura H; Shibuguchi T
    Bioorg Med Chem Lett; 2024 Aug; 108():129798. PubMed ID: 38754562
    [TBL] [Abstract][Full Text] [Related]  

  • 3. Discovery of TNG908: A Selective, Brain Penetrant, MTA-Cooperative PRMT5 Inhibitor That Is Synthetically Lethal with
    Cottrell KM; Briggs KJ; Whittington DA; Jahic H; Ali JA; Davis CB; Gong S; Gotur D; Gu L; McCarren P; Tonini MR; Tsai A; Wilker EW; Yuan H; Zhang M; Zhang W; Huang A; Maxwell JP
    J Med Chem; 2024 Apr; 67(8):6064-6080. PubMed ID: 38595098
    [TBL] [Abstract][Full Text] [Related]  

  • 4. Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis.
    Gomatam A; Hirlekar BU; Singh KD; Murty US; Dixit VA
    Mol Divers; 2024 Feb; ():. PubMed ID: 38374474
    [TBL] [Abstract][Full Text] [Related]  

  • 5. OptADMET: a web-based tool for substructure modifications to improve ADMET properties of lead compounds.
    Yi J; Shi S; Fu L; Yang Z; Nie P; Lu A; Wu C; Deng Y; Hsieh C; Zeng X; Hou T; Cao D
    Nat Protoc; 2024 Apr; 19(4):1105-1121. PubMed ID: 38263521
    [TBL] [Abstract][Full Text] [Related]  

  • 6. Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods.
    Lou C; Yang H; Deng H; Huang M; Li W; Liu G; Lee PW; Tang Y
    J Cheminform; 2023 Mar; 15(1):35. PubMed ID: 36941726
    [TBL] [Abstract][Full Text] [Related]  

  • 7. Harmonizing solubility measurement to lower inter-laboratory variance - progress of consortium of biopharmaceutical tools (CoBiTo) in Japan.
    Ono A; Matsumura N; Kimoto T; Akiyama Y; Funaki S; Tamura N; Hayashi S; Kojima Y; Fushimi M; Sudaki H; Aihara R; Haruna Y; Jiko M; Iwasaki M; Fujita T; Sugano K
    ADMET DMPK; 2019; 7(3):183-195. PubMed ID: 35350659
    [TBL] [Abstract][Full Text] [Related]  

  • 8. Optimization of a Pyrimidinone Series for Selective Inhibition of Ca
    Scott JA; Soto-Velasquez M; Hayes MP; LaVigne JE; Miller HR; Kaur J; Ejendal KFK; Watts VJ; Flaherty DP
    J Med Chem; 2022 Mar; 65(6):4667-4686. PubMed ID: 35271288
    [TBL] [Abstract][Full Text] [Related]  

  • 9. Exploiting activity cliffs for building pharmacophore models and comparison with other pharmacophore generation methods: sphingosine kinase 1 as case study.
    Mousa LA; Hatmal MM; Taha M
    J Comput Aided Mol Des; 2022 Jan; 36(1):39-62. PubMed ID: 35059939
    [TBL] [Abstract][Full Text] [Related]  

  • 10. Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
    Yang ZY; Fu L; Lu AP; Liu S; Hou TJ; Cao DS
    J Cheminform; 2021 Nov; 13(1):86. PubMed ID: 34774096
    [TBL] [Abstract][Full Text] [Related]  

  • 11. Predicting liver cytosol stability of small molecules.
    Shah P; Siramshetty VB; Zakharov AV; Southall NT; Xu X; Nguyen DT
    J Cheminform; 2020 Apr; 12(1):21. PubMed ID: 33431020
    [TBL] [Abstract][Full Text] [Related]  

  • 12. Log
    Landry ML; Crawford JJ
    ACS Med Chem Lett; 2020 Jan; 11(1):72-76. PubMed ID: 31938466
    [TBL] [Abstract][Full Text] [Related]  

  • 13. BRADSHAW: a system for automated molecular design.
    Green DVS; Pickett S; Luscombe C; Senger S; Marcus D; Meslamani J; Brett D; Powell A; Masson J
    J Comput Aided Mol Des; 2020 Jul; 34(7):747-765. PubMed ID: 31637565
    [TBL] [Abstract][Full Text] [Related]  

  • 14. A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions.
    Kalinowsky L; Weber J; Balasupramaniam S; Baumann K; Proschak E
    ACS Omega; 2018 May; 3(5):5704-5714. PubMed ID: 31458770
    [TBL] [Abstract][Full Text] [Related]  

  • 15. Five Years of the KNIME Vernalis Cheminformatics Community Contribution.
    Roughley SD
    Curr Med Chem; 2020; 27(38):6495-6522. PubMed ID: 30182834
    [TBL] [Abstract][Full Text] [Related]  

  • 16. The use of matched molecular series networks for cross target structure activity relationship translation and potency prediction.
    Keefer CE; Chang G
    Medchemcomm; 2017 Nov; 8(11):2067-2078. PubMed ID: 30108724
    [TBL] [Abstract][Full Text] [Related]  

  • 17. Chemical reaction vector embeddings: towards predicting drug metabolism in the human gut microbiome.
    Mallory EK; Acharya A; Rensi SE; Turnbaugh PJ; Bright RA; Altman RB
    Pac Symp Biocomput; 2018; 23():56-67. PubMed ID: 29218869
    [TBL] [Abstract][Full Text] [Related]  

  • 18. Natural products modulating the hERG channel: heartaches and hope.
    Kratz JM; Grienke U; Scheel O; Mann SA; Rollinger JM
    Nat Prod Rep; 2017 Aug; 34(8):957-980. PubMed ID: 28497823
    [TBL] [Abstract][Full Text] [Related]  

  • 19. Flexible Analog Search with Kernel PCA Embedded Molecule Vectors.
    Rensi S; Altman RB
    Comput Struct Biotechnol J; 2017; 15():320-327. PubMed ID: 28458783
    [TBL] [Abstract][Full Text] [Related]  

  • 20. WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.
    Deane CM; Wall ID; Green DV; Marsden BD; Bradley AR
    Acta Crystallogr D Struct Biol; 2017 Mar; 73(Pt 3):279-285. PubMed ID: 28291763
    [TBL] [Abstract][Full Text] [Related]  

    [Next]    [New Search]
    of 4.