Results 51 to 60 of about 1,051,632 (234)
Conservatoire National de données 3D [PDF]
, 2020 " Le Conservatoire National des Données 3D SHS est un environnement de sauvegarde sécurisé pour les données 3D, soutenu par Huma-Num. .
Consortium 3D SHS Team
core
3D-QSAR CoMFA Study on Aminothiazole Derivatives as Cyclin-Dependent Kinase 2 Inhibitors [PDF]
, 2007 Cyclin Dependent Kinases (CDKs) have come out as attractive targets in drug discovery programs over the years with lots of therapeutic potentials for inhibitors of these enzymes.
Dessalew, Nigus +2 more
core +1 more source
2D- and 3D-QSAR Study of Acyl Homoserine Lactone Derivatives as Potent Inhibitors of Quorum Sensor, SdiA in Salmonella typhimurium [PDF]
International Journal Bioautomation, 2016 A series of Acyl homoserine lactone derivatives against quorum sensing (QS) enhanced transcriptional regulator SdiA of S. typhimurium were used to establish the physicochemical and structural requirements for the inhibition of QS using 2D- and 3D-QSAR ...
Gnanendra Shanmugam +2 more
doaj
Structure-Based Understanding of Binding Affinity and Mode of Estrogen Receptor α Agonists and Antagonists. [PDF]
PLoS ONE, 2017 The flexible hydrophobic ligand binding pocket (LBP) of estrogen receptor α (ERα) allows the binding of a wide variety of endocrine disruptors. Upon ligand binding, the LBP reshapes around the contours of the ligand and stabilizes the complex by ...
Sehan Lee, Mace G Barron
doaj +1 more source
Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction
Advanced Science, EarlyView.We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen +3 more
wiley +1 more source
Biomedicines, 2023 Gap junctions (GJs) made of connexin-43 (Cx43) are necessary for the conduction of electrical impulses in the heart. Modulation of Cx43 GJ activity may be beneficial in the treatment of cardiac arrhythmias and other dysfunctions.
Ramona Matusevičiūtė +5 more
doaj +1 more source
Advanced Intelligent Discovery, EarlyView.This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod +10 more
wiley +1 more source
Open Chemistry, 2017 Capuramycin and a few semisynthetic derivatives have shown potential as anti-tuberculosis antibiotics.To understand their mechanism of action and structureactivity relationships a 3D-QSAR and molecular docking studies were performed.
Jin Yuanyuan +7 more
doaj +1 more source
3D-QSAR design of novel antiepileptic sulfamides
Bioorganic & Medicinal Chemistry, 2007 A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical
Gavernet, Luciana +3 more
openaire +3 more sources