Results 191 to 200 of about 36,144 (247)

Synergistic <i>in silico</i> models uncover endocrine and reproductive toxicity of organophosphates. [PDF]

iScience
Stab A, Ollitrault G, Severac F, Taboureau O, Oziol L, Bimbot M, Hervé G.   +6 more
europepmc   +1 more source

Beyond Heuristics: A Model-Agnostic Framework for Uncertainty Quantification in QSAR via Adaptive Conformal Prediction. [PDF]

Chem Res Toxicol
Jeliazkova N, Kochev N, Iliev L, Jeliazkov V.   +3 more
europepmc   +1 more source

Linear Residual Network Modeling for Anti-HIV-1 Activity Prediction and Docking-Validated Design of Biphenyl-DAPY-Based NNRTIs. [PDF]

Molecules
Wang H, Zhang Y, Wang A, Zhang P.
europepmc   +1 more source

Chemical profiling, biological evaluation, and QSAR-informed metabolite prioritization of <i>Hypericum ekerii</i>: a first report on antioxidant, enzyme inhibitory, and cytotoxic activities. [PDF]

RSC Adv
Zengin G, Yagi S, Cetiz MV, Uba AI, Nikolić F, Gašić U, Balos MM, Erharman A, Dogan N, Koyuncu I, Yapıcı I, Gulcin I.   +11 more
europepmc   +1 more source

Interpretable QSAR, External PubChem Validation, and Coordination-Aware Docking Enable Tiered Prioritization of Carbonic Anhydrase I Inhibitors. [PDF]

Pharmaceuticals (Basel)
Elsayad AM, Elsayad KA.
europepmc   +1 more source

Molecular modeling of highly selective CDK1 Inhibitors based on pyrazolo-pyrimidines using 3D-QSAR, docking, and molecular dynamics simulations. [PDF]

PLoS One
Tahir MA, Chohan TA, Qayyum A, Yahya Abdullah Alzahrani A, R Alzahrani A, Ur Rehman Z, Khan A, Ashfaq K.   +7 more
europepmc   +1 more source

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

, 2008
PAPA, ESTER, GRAMATICA, PAOLA, KOVARICH, SIMONA   +2 more
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Mutagenicity: QSAR - quasi-QSAR - nano-QSAR

Mini-Reviews in Medicinal Chemistry, 2015
Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral).
Alla Toropova, Andrey Toropov
openaire   +2 more sources

LQTA-QSAR: A New 4D-QSAR Methodology

Journal of Chemical Information and Modeling, 2009
A novel 4D-QSAR approach which makes use of the molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package is presented in this study. This new methodology, named LQTA-QSAR (LQTA, Laboratório de Quimiometria Teórica e Aplicada), has a module (LQTAgrid) that calculates intermolecular interaction energies at each ...
João Paulo Ataide Martins, Euzébio G. Barbosa, Kerly F. M. Pasqualoto, Márcia M. C. Ferreira   +3 more
openaire   +3 more sources