Results 241 to 250 of about 380,898 (297)

Multimodal Cross‐Attentive Graph‐Based Framework for Predicting In Vivo Endocrine Disruptors

Advanced Science, EarlyView.
A multimodal cross‐attentive graph neural network integrates molecular graphs with androgen and estrogen adverse outcome pathway (AOP)–anchored in vitro assay signals to predict in vivo endocrine disruption. By fusing information on Tier‐1 AOP logits with chemical structures, the framework achieves high accuracy and provides assay‐traceable ...
Eder Soares de Almeida Santos, Gustavo Felizardo Santos Sandes, Artur Christian Garcia da Silva, Holli‐Joi Martin, Eugene N. Muratov, Rodolpho de Campos Braga, Bruno Junior Neves   +6 more
wiley   +1 more source

Comparative Data Analysis of Virtual Screening Methodologies for Predicting Urease Inhibitory Activity. [PDF]

ACS Omega
Valdés-Muñoz E, Olguín-Orellana GJ, Ríos-Rozas SE, Alegría-Arcos M, Morales N, Rojas-Santander V, Farías-Abarca J, Palma JM, Hernández-Rodríguez EW, Suardíaz R, Bustos D.   +10 more
europepmc   +1 more source

Virtual screening of novel alkaloids as potent inhibitors for G2032R-mutant ROS1 kinase in non-small-cell lung cancer. [PDF]

Sci Rep
Cho SC, Wang YW, Chu CA, Huang MC, Lee CT.   +4 more
europepmc   +1 more source

Leveraging Natural Compounds for Pancreatic Lipase Inhibition via Virtual Screening. [PDF]

Pharmaceuticals (Basel)
Citriniti EL, Rocca R, Sciacca C, Cardullo N, Muccilli V, Ortuso F, Alcaro S.   +6 more
europepmc   +1 more source

Discovery of a reversible ALDH1A3 inhibitor throwugh a consensus docking-based virtual screening study. [PDF]

J Comput Aided Mol Des
Batlle E, Pequerul R, Farrés J, Eriksson LA, Pors K, Jha V.   +5 more
europepmc   +1 more source

Discovery of Potential GPRC5D Inhibitors through Virtual Screening and Molecular Dynamics Simulations. [PDF]

ChemistryOpen
Chen X, Yang X, Chen R, Xu L, Dong X, Cai Z.   +5 more
europepmc   +1 more source