Results 151 to 160 of about 36,144 (247)

A Comprehensive Study Utilizing QSAR, Virtual Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Reveals Natural Diterpenoids as Promising Caspase-1 Inhibitors. [PDF]

Molecules
Şeflekçi Y, Yılmaz A, Ece A.
europepmc   +1 more source

Transfer learning for honey bee toxicity prediction: MolFormer versus classical QSAR representations. [PDF]

Ecotoxicology
de Souza Pinho AV, de Alencar Filho EB, de Oliveira Neto RF.   +2 more
europepmc   +1 more source

Editorial Board Members' Collection Series: QSAR and Computational Approaches to Drug Discovery. [PDF]

Int J Mol Sci
Torrens F, de Julián-Ortiz JV.
europepmc   +1 more source

In Silico Identification of Natural-Product Aromatase (CYP19A1) Inhibitors via Integrated Molecular Docking and QSAR Modelling. [PDF]

Bioinform Biol Insights
Akanko EA, Kporvie SS, Hanson G, Adu-Manu KS.   +3 more
europepmc   +1 more source

SAR and QSAR Studies of Citral-Based Derivatives Against Colletotrichum fructicola. [PDF]

Chem Biodivers
Xiao M, Huang H, Wang D, Yao L, Liao S, Song J, Zeng R, Chen S.   +7 more
europepmc   +1 more source

Computational Identification of Potential RSV L-RdRp Inhibitors with Predicted Superior Activity and Safety Profiles over Remdesivir Using QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations. [PDF]

Pharmaceuticals (Basel)
Xie Y, Jia R, Chen S, Li F, Sun G.
europepmc   +1 more source

Explainable Multi-Isoform QSAR, PubChem Concordance, and Applicability-Domain-Guided Prioritization of Selective Human Carbonic Anhydrase I, II, IX, and XII Inhibitors. [PDF]

Pharmaceuticals (Basel)
Elsayad AM, Elsayad KA.
europepmc   +1 more source

Computational design and evaluation of tacrine-based carbamate derivatives as acetylcholinesterase inhibitors. [PDF]

RSC Adv
El Ouarti H, Toughzaoui A, Laourdani K, Drajou A, Dakhama A, Raza U, Bensaka M, M M Hamed L, Azzaoui K, Belkheir H, El-Harairy A, Moradi K, Ouammou A.   +12 more
europepmc   +1 more source

Small-Molecule Factor Xa Inhibitors: Translational SAR, Assay-Aware Data Quality, and QSAR-Readiness for CADD-Oriented Discovery. [PDF]

Pharmaceuticals (Basel)
Gordon P, Janiak M, Mądra-Gackowska K, Wydeheft L, Hołyńska-Iwan I, Gackowski M.   +5 more
europepmc   +1 more source

QSAR studies of 2-substituted 2,3-dihydro-1h-naphtho[1,8-de]-1,3,2-diazaphosphorine 2-oxides and sulphides

Open Chemistry, 2004
Madhuritha A., Kumar B., Parthasarathy T., Uma V.   +3 more
doaj   +1 more source