Results 141 to 150 of about 31,763 (232)

A Transformer for Reaction-Aware Compound Explorations with GFlowNet in QSAR-Guided Molecular Design. [PDF]

J Chem Inf Model
Nakamura S, Yasuo N, Sekijima M.
europepmc   +1 more source

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

Analyzing the Chemical Space of Opioid Receptor Agonists and Antagonists: Insights from Computational Models. [PDF]

ACS Omega
Yu T, Anuwongcharoen N, Wang ZJ, Piacham T.   +3 more
europepmc   +1 more source

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

<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

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