Results 131 to 140 of about 15,312 (166)

AI-Integrated QSAR Modeling for Enhanced Drug Discovery: From Classical Approaches to Deep Learning and Structural Insight. [PDF]

Int J Mol Sci
Koirala M, Yan L, Mohamed Z, DiPaola M.
europepmc   +1 more source

QSAR-based physiologically based pharmacokinetic (PBPK) modeling for 34 fentanyl analogs: model validation, human pharmacokinetic prediction and abuse risk insights. [PDF]

Front Pharmacol
Zhang S, Xu Y, Zeng X, Ran J, Chen Y, Kuai L, Li K, Xu P, Yan F, Wang D.   +9 more
europepmc   +1 more source

Simulation of the Impact of Pesticides on Pollinators Under Different Conditions Using Correlation Weighting of Quasi-SMILES Components Together with the Index of Ideality of Correlation (IIC). [PDF]

J Xenobiot
Toropova AP, Toropov AA, Mescieri S, Roncaglioni A, Benfenati E.   +4 more
europepmc   +1 more source

Food contaminants: mechanisms of toxicity, computational assessment, and mitigation. [PDF]

Front Toxicol
Escorihuela L, Pathak RK, Martorell B, Kumar V.   +3 more
europepmc   +1 more source

In Silico Development of Novel Quinazoline-Based EGFR Inhibitors via 3D-QSAR, Docking, ADMET, and Molecular Dynamics. [PDF]

Int J Mol Sci
Moussaoui M, Baammi S, Baassi M, Kerraj S, Soufi H, Rachdi Y, Idrissi ME, Salah M, Belghiti ME, Daoud R, Belaaouad S.   +10 more
europepmc   +1 more source

Structural Basis for D3/D4-Selective Antagonism of Piperazinylalkyl Pyrazole/Isoxazole Analogs. [PDF]

Molecules
Choi KE, Jang SH, Park WK, No KT, Koh HY, Pae AN, Cho NC.   +6 more
europepmc   +1 more source

Machine Learning-Enhanced Quantitative Structure-Activity Relationship Modeling for DNA Polymerase Inhibitor Discovery: Algorithm Development and Validation. [PDF]

JMIR AI
Kakraba S, Ayyadevara S, Yadem Clement A, Abraham KE, Compadre CM, Shmookler Reis RJ.   +5 more
europepmc   +1 more source

In Silico Design and Validation of a Novel HPPD-Inhibiting Herbicide Candidate Based on Benzofuran and Arylthioacetic Acid Scaffolds. [PDF]

Chem Biodivers
Capucho LR, Cunha EFF, Freitas MP.
europepmc   +1 more source

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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