Results 121 to 130 of about 4,923 (198)

Toward In Silico NAMs Analysis of Thyroid Disruption Leading to Developmental Neurotoxicity─A Collection of AOP-Anchored Computational Models. [PDF]

Chem Res Toxicol
Judzinska B, Nisterenko W, Bulawska N, Kowalska D, Jagiello K, Sosnowska A, Puzyn T.   +6 more
europepmc   +1 more source

Thyme, Oregano, and Cinnamon Essential Oils: Investigating Their Molecular Mechanism of Action for the Treatment of Bacteria-Induced Cystitis. [PDF]

ACS Omega
Carosati E, Mattioli LB, Santini A, Caprioli G, Micucci M, Mangiaterra G, Marzetti C, Scola Gagliardi M, Nzekoue FK, Vittori S, Scala G, Ceccarelli M, Frosini M, Corazza I, Budriesi R.   +14 more
europepmc   +1 more source

Few-Shot Prediction of Toxicity of Ionic Liquids Supported by Attentive Model-Agnostic Meta-Learning. [PDF]

Chem Res Toxicol
Baran K, Derron T, Eichenlaub J, Kloskowski A.   +3 more
europepmc   +1 more source

Identification of Novel Compounds That Bind to the HGF β-Chain In Silico, Verification by Molecular Mechanics and Quantum Mechanics, and Validation of Their HGF Inhibitory Activity In Vitro. [PDF]

Molecules
Suzuki K, Inoue K, Namiguchi R, Morita S, Hayakawa S, Yokota M, Sakai K, Matsumoto K, Aoki S.   +8 more
europepmc   +1 more source

Quantitative Profiling of Phenolic Constituents in <i>Hypericum perforatum</i> L. via HPLC-PDA and HPLC-ECD: A Chemometric Approach. [PDF]

Molecules
Tahiri A, Damani Z, Topi D.
europepmc   +1 more source

Uncovering molecular determinants of potency and binding affinity in hit compounds targeting FGF14/Nav1.6 complex. [PDF]

J Cheminform
Teimouri H, Haghighijoo Z, Baumgartner TJ, Singh AK, Wadsworth PA, Zhang C, Chen H, Zhou J, Laezza F.   +8 more
europepmc   +1 more source

Analysis of the Toxicological Profile of <i>Heracleum sosnowskyi</i> Manden. Metabolites Using <i>In Silico</i> Methods. [PDF]

Plants (Basel)
Rassabina AE, Fedorov MV.
europepmc   +1 more source

Overrepresentation Bias Leads to Performance Overestimation in Blood-Brain Barrier Permeability Prediction Models: Characterization and Mitigation. [PDF]

J Chem Inf Model
Ferri P, García-Gómez JM.
europepmc   +1 more source

Exploring Chemoinformatics Aspects of Few-Shot Meta-Learning by Example of an Infinite Dilution Activity Coefficient in Ionic Liquid Prediction. [PDF]

J Chem Inf Model
Baran K, Kloskowski A.
europepmc   +1 more source

Modification of biochar by iron containing adsorption centers as a method to enhance the remediation of perfluorooctanoic (PFOA) and (PFOS) acids from water and soil: a density functional theory study. [PDF]

J Mol Model
Gorb L, Sosnowska A, Bulawska N, Leszczynska D, Puzyn T, Leszczynski J.   +5 more
europepmc   +1 more source