Results 101 to 110 of about 17,150 (158)

A Comprehensive Study Utilizing QSAR, Virtual Screening, Molecular Docking, Molecular Dynamics, and MM/GBSA Analyses Reveals Natural Diterpenoids as Promising Caspase-1 Inhibitors. [PDF]

Molecules
Şeflekçi Y, Yılmaz A, Ece A.
europepmc   +1 more source

A Multi-Scale Computational Framework for Anti-Persister Tuberculosis Drug Discovery. [PDF]

Chem Biol Drug Des
Moshawih S, Moulishankar A, Choo CY, Goh KW, Ardianto C, Idris AC, Ming LC.   +6 more
europepmc   +1 more source

CUE: A Chemical Uncertainty-Aware Embedding Framework for Multimodal Drug Selectivity Prediction. [PDF]

J Chem Inf Model
Kim JH, Kim GH, Park HJ, Choi J.
europepmc   +1 more source

Transfer learning for honey bee toxicity prediction: MolFormer versus classical QSAR representations. [PDF]

Ecotoxicology
de Souza Pinho AV, de Alencar Filho EB, de Oliveira Neto RF.   +2 more
europepmc   +1 more source

Editorial Board Members' Collection Series: QSAR and Computational Approaches to Drug Discovery. [PDF]

Int J Mol Sci
Torrens F, de Julián-Ortiz JV.
europepmc   +1 more source

In Silico Identification of Natural-Product Aromatase (CYP19A1) Inhibitors via Integrated Molecular Docking and QSAR Modelling. [PDF]

Bioinform Biol Insights
Akanko EA, Kporvie SS, Hanson G, Adu-Manu KS.   +3 more
europepmc   +1 more source

SAR and QSAR Studies of Citral-Based Derivatives Against Colletotrichum fructicola. [PDF]

Chem Biodivers
Xiao M, Huang H, Wang D, Yao L, Liao S, Song J, Zeng R, Chen S.   +7 more
europepmc   +1 more source

Experimental and modelling studies on antifungal compounds

Open Chemistry, 2006
Doble Mukesh, Kumar K.
doaj   +1 more source

AI-Driven Nano-QSAR Framework for Predicting Carbon Nanotube Cytotoxicity: Overcoming High Dimensionality and Data Imbalance. [PDF]

Int J Nanomedicine
Song Z, Zhang F, Zhou Y, Shao L, Liu J, Lai P, Huang X.   +6 more
europepmc   +1 more source

QSAR modeling of antiradical and antioxidant activities of flavonoids using electrotopological state (E-State) atom parameters

Open Chemistry, 2007
Ray Supratim, Sengupta Chandana, Roy Kunal   +2 more
doaj   +1 more source