Results 91 to 100 of about 16,010 (186)

Pharmacophore-Based QSAR Model of Multi Scaffolds as NAMPT Inhibitors & Scaffold Diversity Analysis. [PDF]

Molecules
Lee S, Zheng M, Kim K, Chun KH.
europepmc   +1 more source

3D-QSAR studies of 4-aminoquinoline-pyrimidine hybrids as antimalarial inhibitors targeting wild-type P. falciparum dihydrofolate reductase

Songklanakarin Journal of Science and Technology (SJST)
Three-dimensional quantitative structure–activity relationship (3D-QSAR) was determined on a set of 4- aminoquinoline-pyrimidine hybrids to elucidate the 3D structural features affecting the antimalaria activity against wild-type Plasmodium falciparum ...
Jitrayut Jitonnom, Wijitra Jitonnom, Panthip Tue-ngeun, Patchreenart Saparpakorn, Supa Hannongbua, Warot Chotpatiwetchkul   +5 more
doaj  

Machine Learning-Driven QSAR Modeling for pK_a Prediction of Ionizable Lipids in Lipid Nanoparticles for Hepatic Gene Silencing. [PDF]

Int J Mol Sci
Kongtaworn N, Toopradab B, Todsaporn D, Tinpovong P, Thongsuebsaeng R, Maitarad P, Rungrotmongkol T.   +6 more
europepmc   +1 more source

Integrating DFT Computations and QSAR Modeling to Predict Adsorption of Organic Pollutants onto Microplastics in Aqueous Environments. [PDF]

Materials (Basel)
Wang Y, Li C, Yi H, Tang X, Zhao P.
europepmc   +1 more source

A Comprehensive Molecular Modeling Study of Phenyltriazolinone Derivatives as Protoporphyrinogen Oxidase (PPO) Inhibitors. [PDF]

Chem Biodivers
de Faria AC, Mesquita APL, da Cunha EFF, Freitas MP.   +3 more
europepmc   +1 more source

Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents. [PDF]

J Comput Aided Mol Des
Ragno R, Zwergel C, Valente S, Astolfi R, Lambona C, Proia E, Giuliani L, Franzblau SG, Fioravanti R, Mai A.   +9 more
europepmc   +1 more source

Interpretable QSAR models for acute oral toxicity via tuned XGBoost and hybrid data sampling techniques. [PDF]

Sci Rep
Elsayad AM, Zeghid M, Ahmed HY, Elsayad KA.   +3 more
europepmc   +1 more source

Integrated QSAR, Molecular Docking, ADMET Profiling, and Antioxidant Evaluation of Substituted Chromone and Aryloxyalkanoic Acid Derivatives as Potential CysLT₁ Receptor Antagonists. [PDF]

Pharmaceuticals (Basel)
Alam M.
europepmc   +1 more source

<i>K</i> _OC-WebPredictor: An Open-Access Tool for Prediction and Insights into Soil Sorption. [PDF]

ACS Omega
Li L, Amin SA, Kar S, Piotto S.
europepmc   +1 more source

Integrating QSAR-Machine Learning, Biochemical Assays, and Molecular Dynamics for the Discovery of JAK2 Inhibitors in Cervical Cancer. [PDF]

J Chem Inf Model
Todsaporn D, Sanachai K, Suddee N, Kanjanapanyakom C, Maitarad P, Worayuthakarn R, Aonbangkhen C, Thasana N, Rungrotmongkol T.   +8 more
europepmc   +1 more source