Results 1 to 10 of about 10,682 (198)
2D-QSAR and 3D-QSAR Analyses for EGFR Inhibitors [PDF]
BioMed Research International, 2017 Epidermal growth factor receptor (EGFR) is an important target for cancer therapy. In this study, EGFR inhibitors were investigated to build a two-dimensional quantitative structure-activity relationship (2D-QSAR) model and a three-dimensional quantitative structure-activity relationship (3D-QSAR) model. In the 2D-QSAR model, the support vector machine
Manman Zhao +7 more
openaire +3 more sources
Multiway calibration in 3D QSAR [PDF]
Journal of Chemometrics, 1997 We have introduced multilinear PLS in 3D QSAR and applied it to GRID descriptors from a set of benzamides with affinity to the dopamine D-3 receptor subtype, synthesized as potential drugs against schizophrenia. The key issue in 3D QSAR modelling is to obtain a predictive model that is easy to interpret, Each component in the multilinear PLS model ...
Nilsson, J., de Jong, S., Smilde, A.K.
core +6 more sources
Derivation of Highly Predictive 3D-QSAR Models for hERG Channel Blockers Based on the Quantum Artificial Neural Network Algorithm [PDF]
Pharmaceuticals, 2023 The hERG potassium channel serves as an annexed target for drug discovery because the associated off-target inhibitory activity may cause serious cardiotoxicity.
Taeho Kim, Kee-Choo Chung, Hwangseo Park
doaj +2 more sources
3D-QSAR modeling and pharmacophore study of serotonin 5HT-₂A receptors antagonists [PDF]
Arhiv za farmaciju, 2017 Creation of a statistically reliable 3D-QSAR (Quantitative Structure Activity Relationships) model enables definition of the structure of the pharmacophore for antagonists of serotonin 5-HT2A receptors and selection of the key molecular determinants for ...
Antonijević Mirjana +4 more
doaj +3 more sources
3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists [PDF]
Arhiv za farmaciju, 2017 All tested compounds show agonistic activity onserotonin5-HT2areceptors, which activation causes neuronal excitations, behavioral changes and platelet aggregation.
Radan Milica +4 more
doaj +3 more sources
Exploration of 2D and 3D-QSAR analysis and docking studies for novel dihydropteridone derivatives as promising therapeutic agents targeting glioblastoma [PDF]
Frontiers in Pharmacology, 2023 Background: Dihydropteridone derivatives represent a novel class of PLK1 inhibitors, exhibiting promising anticancer activity and potential as chemotherapeutic drugs for glioblastoma.Objective: The aim of this study is to develop 2D and 3D-QSAR models to
Meichen Pan +5 more
doaj +2 more sources
3D-QSAR-based pharmacophore determination and design of novel DPP-4 inhibitors [PDF]
Scripta Medica, 2022 Background/Aim: Therapy of diabetes mellitus type 2 includes drugs that act as inhibitors of dipeptidyl peptidase 4 (DPP-4) enzyme. Several DPP-4 inhibitors are marketed today and although they have favourable safety profile and tolerability, they show ...
Rogić Sanja, Gagić Žarko
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3D,2D-QSAR study and docking of novel quinazolines as potential target drugs for osteosarcoma
Frontiers in Pharmacology, 2023 Background: Quinazolines are an important class of benzopyrimidine heterocyclic compounds with a promising antitumor activity that can be used for the design and development of osteosarcoma target compounds.Objective: To predict the compound activity of ...
Zheng Lian +4 more
doaj +1 more source
Frontiers in Pharmacology, 2022 RNA-dependent RNA polymerase (RdRp) is a potential therapeutic target for the discovery of novel antiviral agents for the treatment of life-threatening infections caused by newly emerged strains of the influenza virus.
Abhishek Ghosh +4 more
doaj +1 more source
Molecules, 2020 Autotaxin (ATX) is considered as an interesting drug target for the therapy of several diseases. The goal of the research was to detect new ATX inhibitors which have novel scaffolds by using virtual screening.
Ji-Xia Ren, Rui-Tao Zhang, Hui Zhang
doaj +1 more source