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Journal Abstract Search

212 related items for PubMed ID: 35417149

  • 1. AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of d-Amino Acid Oxidase Inhibitors.
    Bos PH, Houang EM, Ranalli F, Leffler AE, Boyles NA, Eyrich VA, Luria Y, Katz D, Tang H, Abel R, Bhat S.
    J Chem Inf Model; 2022 Apr 25; 62(8):1905-1915. PubMed ID: 35417149
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  • 3. Moving beyond rules: the development of a central nervous system multiparameter optimization (CNS MPO) approach to enable alignment of druglike properties.
    Wager TT, Hou X, Verhoest PR, Villalobos A.
    ACS Chem Neurosci; 2010 Jun 16; 1(6):435-49. PubMed ID: 22778837
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  • 4. Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization.
    Ghanakota P, Bos PH, Konze KD, Staker J, Marques G, Marshall K, Leswing K, Abel R, Bhat S.
    J Chem Inf Model; 2020 Sep 28; 60(9):4311-4325. PubMed ID: 32484669
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  • 5. Central Nervous System Multiparameter Optimization Desirability: Application in Drug Discovery.
    Wager TT, Hou X, Verhoest PR, Villalobos A.
    ACS Chem Neurosci; 2016 Jun 15; 7(6):767-75. PubMed ID: 26991242
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  • 8. Integrating in Silico and in Vitro Approaches To Predict Drug Accessibility to the Central Nervous System.
    Zhang YY, Liu H, Summerfield SG, Luscombe CN, Sahi J.
    Mol Pharm; 2016 May 02; 13(5):1540-50. PubMed ID: 27015243
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  • 11. Development of scoring-assisted generative exploration (SAGE) and its application to dual inhibitor design for acetylcholinesterase and monoamine oxidase B.
    Lim H.
    J Cheminform; 2024 May 24; 16(1):59. PubMed ID: 38790018
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  • 12. Scaffold-Constrained Molecular Generation.
    Langevin M, Minoux H, Levesque M, Bianciotto M.
    J Chem Inf Model; 2020 Dec 28; 60(12):5637-5646. PubMed ID: 33301333
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  • 13. COATI: Multimodal Contrastive Pretraining for Representing and Traversing Chemical Space.
    Kaufman B, Williams EC, Underkoffler C, Pederson R, Mardirossian N, Watson I, Parkhill J.
    J Chem Inf Model; 2024 Feb 26; 64(4):1145-1157. PubMed ID: 38316665
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  • 14. Advances in multiparameter optimization methods for de novo drug design.
    Segall M.
    Expert Opin Drug Discov; 2014 Jul 26; 9(7):803-17. PubMed ID: 24793080
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  • 15. An In Silico Explainable Multiparameter Optimization Approach for De Novo Drug Design against Proteins from the Central Nervous System.
    Bung N, Krishnan SR, Roy A.
    J Chem Inf Model; 2022 Jun 13; 62(11):2685-2695. PubMed ID: 35581002
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  • 16. Exploration of Ultralarge Compound Collections for Drug Discovery.
    Warr WA, Nicklaus MC, Nicolaou CA, Rarey M.
    J Chem Inf Model; 2022 May 09; 62(9):2021-2034. PubMed ID: 35421301
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  • 18. Discovery of potent, novel, non-toxic anti-malarial compounds via quantum modelling, virtual screening and in vitro experimental validation.
    Sullivan DJ, Kaludov N, Martinov MN.
    Malar J; 2011 Sep 20; 10():274. PubMed ID: 21933377
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  • 19. Improving drug candidates by design: a focus on physicochemical properties as a means of improving compound disposition and safety.
    Meanwell NA.
    Chem Res Toxicol; 2011 Sep 19; 24(9):1420-56. PubMed ID: 21790149
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