Results 121 to 130 of about 16,010 (186)

Constraint aware and uncertainty informed QSAR modeling of Tetrahymena pyriformis toxicity using physicochemical descriptors. [PDF]

Sci Rep
Khafagy ES, Lila ASA, Al Saqr A, Pishnamazi M.   +3 more
europepmc   +1 more source

SMILES-based QSAR analysis of carbamate derivatives targeting butyrylcholinesterase. [PDF]

Sci Rep
Latifi N, Ahmadi S, Lotfi S, Kolahi SA.
europepmc   +1 more source

In Silico Models for Predicting Adsorption of Organic Pollutants on Atmospheric Nanoplastics by Combining Grand Canonical Monte Carlo/Density Functional Theory and Quantitative Structure Activity Relationship Approach. [PDF]

Nanomaterials (Basel)
Wang Y, Yi H, Li C, Tang X, Zhao P, Chen Z.   +5 more
europepmc   +1 more source

How quantum-chemical geometry optimization level affects classical 3D descriptors and QSAR performance: a comparative study. [PDF]

J Cheminform
Li J, Gu R, Du S, Xu L.
europepmc   +1 more source

Data curation in cheminformatics: importance and implementation. [PDF]

J Cheminform
Esaki T, Ikeda K.
europepmc   +1 more source

QSAR and scaffold-based optimization of HMGR inhibitors using cheminformatics and machine learning. [PDF]

Front Bioinform
Antony P, Baby B, Vijayan R.
europepmc   +1 more source

Discovery of AKT1 Inhibitors for Obesity and Metabolic Dysfunction-Associated Steatotic Liver Disease Using QSAR-Guided Virtual Screening and Gaussian Accelerated Molecular Dynamics. [PDF]

ACS Omega
Cao K, Wang R, Ou D, Wu S, Chen Y, Li L, Liu X.   +6 more
europepmc   +1 more source

Machine Learning-Based QSAR Models for Discovery of Inhibitors Targeting <i>Leishmania infantum</i> Amastigotes. [PDF]

Pharmaceuticals (Basel)
Flores-Balmaseda N, Rojas-Vargas JA, Rojas-Socarrás S, Pérez-Giménez F, Torrens F, Castillo-Garit JA.   +5 more
europepmc   +1 more source

Methodological Challenges in the Application of QSAR Models for Chemical Prioritization and Toxicity Assessment: A Case Study on Aryl Hydrocarbon Receptor Activity in Environmental Pollutant Mixtures. [PDF]

ACS Environ Au
Komprda J, Lörinczová K, Toušová Z, Smutná M, Smetanová S, Komprdová K, Hilscherová K.   +6 more
europepmc   +1 more source

Assessment of mutagenic potential of puberulic acid contaminated in red yeast rice (beni-koji) health food supplements. [PDF]

Mutagenesis
Sugiyama KI, Furuhama A, Horibata K, Tsuda M, Izawa K, Tsuji G, Demizu Y, Matsushita K, Toyoda T, Hirabayashi Y, Saito Y, Honma M.   +11 more
europepmc   +1 more source