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Journal Abstract Search

167 related items for PubMed ID: 31242833

  • 21. Toward fully automated high performance computing drug discovery: a massively parallel virtual screening pipeline for docking and molecular mechanics/generalized Born surface area rescoring to improve enrichment.
    Zhang X, Wong SE, Lightstone FC.
    J Chem Inf Model; 2014 Jan 27; 54(1):324-37. PubMed ID: 24358939
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  • 22. ADME Prediction with KNIME: Development and Validation of a Publicly Available Workflow for the Prediction of Human Oral Bioavailability.
    Falcón-Cano G, Molina C, Cabrera-Pérez MÁ.
    J Chem Inf Model; 2020 Jun 22; 60(6):2660-2667. PubMed ID: 32379452
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  • 23. TeachOpenCADD-KNIME: A Teaching Platform for Computer-Aided Drug Design Using KNIME Workflows.
    Sydow D, Wichmann M, Rodríguez-Guerra J, Goldmann D, Landrum G, Volkamer A.
    J Chem Inf Model; 2019 Oct 28; 59(10):4083-4086. PubMed ID: 31612715
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  • 24. Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.
    Mansouri K, Moreira-Filho JT, Lowe CN, Charest N, Martin T, Tkachenko V, Judson R, Conway M, Kleinstreuer NC, Williams AJ.
    J Cheminform; 2024 Feb 20; 16(1):19. PubMed ID: 38378618
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  • 25. Virtual Screening Approaches towards the Discovery of Toll-Like Receptor Modulators.
    Pérez-Regidor L, Zarioh M, Ortega L, Martín-Santamaría S.
    Int J Mol Sci; 2016 Sep 09; 17(9):. PubMed ID: 27618029
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  • 26. Design of Novel Drug-like Molecules Using Informatics Rich Secondary Metabolites Analysis of Indian Medicinal and Aromatic Plants.
    Karade D, Vijayasarathi D, Kadoo N, Vyas R, Ingle PK, Karthikeyan M.
    Comb Chem High Throughput Screen; 2020 Sep 09; 23(10):1113-1131. PubMed ID: 32504496
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  • 27. A review of ligand-based virtual screening web tools and screening algorithms in large molecular databases in the age of big data.
    Banegas-Luna AJ, Cerón-Carrasco JP, Pérez-Sánchez H.
    Future Med Chem; 2018 Nov 09; 10(22):2641-2658. PubMed ID: 30499744
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  • 28. Virtual exploration of the chemical universe up to 11 atoms of C, N, O, F: assembly of 26.4 million structures (110.9 million stereoisomers) and analysis for new ring systems, stereochemistry, physicochemical properties, compound classes, and drug discovery.
    Fink T, Reymond JL.
    J Chem Inf Model; 2007 Nov 09; 47(2):342-53. PubMed ID: 17260980
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  • 29. New horizons in antimalarial drug discovery in the last decade by chemoinformatic approaches.
    Ambre PK, Wavhale RD, Coutinho EC.
    Comb Chem High Throughput Screen; 2015 Nov 09; 18(2):129-50. PubMed ID: 25543682
    [Abstract] [Full Text] [Related]

  • 30. LiSIs: An Online Scientific Workflow System for Virtual Screening.
    Kannas CC, Kalvari I, Lambrinidis G, Neophytou CM, Savva CG, Kirmitzoglou I, Antoniou Z, Achilleos KG, Scherf D, Pitta CA, Nicolaou CA, Mikros E, Promponas VJ, Gerhauser C, Mehta RG, Constantinou AI, Pattichis CS.
    Comb Chem High Throughput Screen; 2015 Nov 09; 18(3):281-95. PubMed ID: 25747448
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  • 31. Pharmacophore modeling and virtual screening in search of novel Bruton's tyrosine kinase inhibitors.
    Sharma A, Thelma BK.
    J Mol Model; 2019 Jun 06; 25(7):179. PubMed ID: 31172362
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  • 32. Novel technologies for virtual screening.
    Lengauer T, Lemmen C, Rarey M, Zimmermann M.
    Drug Discov Today; 2004 Jan 01; 9(1):27-34. PubMed ID: 14761803
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  • 33. Comparative Analyses of Medicinal Chemistry and Cheminformatics Filters with Accessible Implementation in Konstanz Information Miner (KNIME).
    Kralj S, Jukič M, Bren U.
    Int J Mol Sci; 2022 May 20; 23(10):. PubMed ID: 35628532
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  • 34. FAF-Drugs2: free ADME/tox filtering tool to assist drug discovery and chemical biology projects.
    Lagorce D, Sperandio O, Galons H, Miteva MA, Villoutreix BO.
    BMC Bioinformatics; 2008 Sep 24; 9():396. PubMed ID: 18816385
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  • 35. 3D Pharmacophore-Based Virtual Screening and Docking Approaches toward the Discovery of Novel HPPD Inhibitors.
    Fu Y, Sun YN, Yi KH, Li MQ, Cao HF, Li JZ, Ye F.
    Molecules; 2017 Jun 09; 22(6):. PubMed ID: 28598377
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  • 36. Discovery of Camptothecin Based Topoisomerase I Inhibitors: Identification Using an Atom Based 3D-QSAR, Pharmacophore Modeling, Virtual Screening and Molecular Docking Approach.
    Dev S, Dhaneshwar SR, Mathew B.
    Comb Chem High Throughput Screen; 2016 Jun 09; 19(9):752-763. PubMed ID: 27515040
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  • 37. Chemical Structure Similarity Search for Ligand-based Virtual Screening: Methods and Computational Resources.
    Yan X, Liao C, Liu Z, Hagler AT, Gu Q, Xu J.
    Curr Drug Targets; 2016 Jun 09; 17(14):1580-1585. PubMed ID: 26521773
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  • 38. Collection and preparation of molecular databases for virtual screening.
    Saxena AK, Prathipati P.
    SAR QSAR Environ Res; 2006 Aug 09; 17(4):371-92. PubMed ID: 16920660
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  • 39. AutoPH4: An Automated Method for Generating Pharmacophore Models from Protein Binding Pockets.
    Jiang S, Feher M, Williams C, Cole B, Shaw DE.
    J Chem Inf Model; 2020 Sep 28; 60(9):4326-4338. PubMed ID: 32639159
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  • 40. Portals and Web-Based Resources for Virtual Screening.
    Krüger J, Thiel P, Merelli I, Grunzke R, Gesing S.
    Curr Drug Targets; 2016 Sep 28; 17(14):1649-1660. PubMed ID: 26844570
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