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A hybrid evaluation of the intestinal absorption performance of compounds from molecular structure.

• Authors : Sheng M; School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing, China.; Ma L

Subjects: Intestinal Absorption* ; Molecular Dynamics Simulation* ; Molecular Docking Simulation*

• Source: Chemical biology & drug design [Chem Biol Drug Des] 2024 Jul; Vol. 104 (1), pp. e14576.Publisher: Wiley-Blackwell Country of Publication: England NLM ID: 101262549 Publication Model: Print Cited Medium: Internet ISSN: 1747-0285

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Synthesis and Quantitative Structure−Activity Relationship of Fatty Acid Amide Hydrolase Inhibitors: Modulation at the N-Portion of Biphenyl-3-yl Alkylcarbamates

• Authors : Mor, Marco; Lodola, Alessio; Rivara, Silvia

Subjects: Amidohydrolases; Biphenyl Compounds; Carbamates

• Source: Journal of Medicinal Chemistry. 51(12)

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In silico binding mechanism prediction of benzimidazole based corticotropin releasing factor-1 receptor antagonists by quantitative structure activity relationship, molecular docking and pharmacokinetic parameters calculation

• Authors : Shashank Shekhar Mishra; Neeraj Kumar; Hamendra Pratap Singh

Subjects: 0301 basic medicine; 0303 health sciences; Binding Sites

• Source: Journal of Biomolecular Structure and Dynamics. 36:1691-1712

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Drug interaction study of natural steroids from herbs specifically toward human UDP-glucuronosyltransferase (UGT) 1A4 and their quantitative structure activity relationship (QSAR) analysis for prediction

• Authors : Sa Deng; Peipei Dong; Lijun Wu

Subjects: Models, Molecular; Molecular Structure; Static Electricity

• Source: Pharmacological Research. 110:139-150

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Chromanyl–isoxazolidines as Antibacterial agents: Synthesis, Biological Evaluation, Quantitative Structure Activity Relationship, and Molecular Docking Studies

• Authors : Mohan Paul S. Ishar; Gagandeep Singh; Anuradha Sharma

Subjects: Methicillin-Resistant Staphylococcus aureus; Salmonella typhimurium; Binding Sites

• Source: Chemical Biology & Drug Design. 87:213-223

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Quantitative Structure–Activity Relationship Analysis of the Effect of Metoclopramide and Related Compounds on the Surface Ionization of Fumed Silica

• Authors : Dale Eric Wurster; Tuba Buyuktimkin

Subjects: Voltage-Gated Sodium Channel Blockers; Molecular Structure; Metoclopramide

• Source: Journal of Pharmaceutical Sciences. 104:2566-2573

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Quantitative structure-activity relationship (QSAR) modelling study of some novel carboxamide series as new anti-tubercular agents

• Authors : Mustapha Abdullahi; Shola Elijah Adeniji; David Ebuka Arthur

Subjects: QSAR; Template; Docking

• Source: Bulletin of the National Research Centre, Vol 44, Iss 1, Pp 1-13 (2020)

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Novel phenolic inhibitors of the sarco/endoplasmic reticulum calcium ATPase: identification and characterization by quantitative structure–activity relationship modeling and virtual screening

• Authors : Emily Hofmann; John E. Burden; David T. Stanton

Subjects: Models, Molecular; 0301 basic medicine; 0303 health sciences

• Source: Journal of Enzyme Inhibition and Medicinal Chemistry. 30:1-8

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Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors

• Authors : Caballero, J.; Quiliano, M.; Alzate-Morales, J.H.

Subjects: Models, Molecular; 0301 basic medicine; Enzyme Inhibition

• Source: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGNArtículos CONICYTCONICYT Chileinstacron:CONICYTConicyt_qaANIDinstacron:ANIDArticulos_ANIDAgencia Nacional de

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Quantitative structure–activity relationship study using genetic algorithm–enhanced replacement method combined with molecular docking studies of isatin derivatives as inhibitors of human transglutaminase 2.

• Authors : Tadayon, Maryam¹; Garkani‐Nejad, Zahra¹

• Source: Journal of the Chinese Chemical Society. Mar2019, Vol. 66 Issue 3, p265-277. 13p.

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