Results 111 to 120 of about 17,150 (158)

TRPM8 virtual screening: the essential role of target-specific, inactive-enriched machine-learning scoring functions.

Digit Discov
James N, Ballester PJ.
europepmc   +1 more source

Computational Identification of Potential RSV L-RdRp Inhibitors with Predicted Superior Activity and Safety Profiles over Remdesivir Using QSAR Modeling, Molecular Docking and Molecular Dynamics Simulations. [PDF]

Pharmaceuticals (Basel)
Xie Y, Jia R, Chen S, Li F, Sun G.
europepmc   +1 more source

CAPRICHO: Interpretable Quality Flagging and Flexible ChEMBL Bioactivity Curation for QSAR Modeling. [PDF]

J Chem Inf Model
Araripe DA, Seal S, Béquignon OJM, van Westen GJP.   +3 more
europepmc   +1 more source

QSAR Modeling of Acute Aquatic Toxicity of Ethoxylated Alcohol Mixtures, and Estimation of Solubility Cut-Offs. [PDF]

Chem Res Toxicol
Roberts DW, García MT, Ribosa I.
europepmc   +1 more source

Explainable Multi-Isoform QSAR, PubChem Concordance, and Applicability-Domain-Guided Prioritization of Selective Human Carbonic Anhydrase I, II, IX, and XII Inhibitors. [PDF]

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

Evaluating Drug-Drug Interactions by Constructing Advanced Machine Learning Models of ABC Transporter Inhibitors. [PDF]

J Chem Inf Model
Carey SR, Wen X, Daood NJ, Chung E, Tiley JB, Aleksunes LM, Zhu H.   +6 more
europepmc   +1 more source

Establishing Proposition 65 Safe Harbor Levels for Estragole and Methyleugenol in Cosmetics: A Mechanistic Read-Across from Safrole. [PDF]

Toxics
Corrêa GOP, Souza T, Conde ENN, Oliveira AÁS, Vita NA, Motter Catarino C, Canavez ADPM.   +6 more
europepmc   +1 more source

Small-Molecule Factor Xa Inhibitors: Translational SAR, Assay-Aware Data Quality, and QSAR-Readiness for CADD-Oriented Discovery. [PDF]

Pharmaceuticals (Basel)
Gordon P, Janiak M, Mądra-Gackowska K, Wydeheft L, Hołyńska-Iwan I, Gackowski M.   +5 more
europepmc   +1 more source