Results 171 to 180 of about 31,763 (232)

Enhancing cancer drug discovery: QSAR modeling with machine learning and chemical representations. [PDF]

PLoS One
Acosta-Murillo R, Ortiz-Bayliss JC, Zapata-Morin PA.   +2 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

Theoretical-experimental study of new synthesized hydrazine-hydrazone benzenesulfonamide inhibitors for carbon steel in a 1.0 M hcl: DFT, QSAR. [PDF]

Sci Rep
Elgammal WE, Aldahiri RH, Al-Shomar SM, Hassan SM, Gangan A, Abdelshafi NS.   +5 more
europepmc   +1 more source

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

QSPR prediction of physico-chemical properties and endocrine disruption activity of brominated flame retardants [PDF]

, 2008
PAPA, ESTER, GRAMATICA, PAOLA, KOVARICH, SIMONA   +2 more
core  

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

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

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