Research graph
References from Machine learning-guided screening and validation of antioxidant small molecules from Clausena lansium. Local targets link to admitted publications; unresolved targets remain external evidence.
Molecular dynamics simulations of water and biomolecules with a Monte Carlo constant pressure algorithm
10.1016/j.cplett.2003.12.039 · 2004 · External reference
Screening for chemical characterization and pharmacological properties of different extracts from Nepeta italica
10.3390/plants12152785 · 2023 · External reference
Computational studies of free radical-scavenging properties of phenolic compounds
10.2174/1568026615666141209143702 · 2015 · External reference
Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?
10.1186/s13321-015-0069-3 · 2015 · External reference
Density-functional thermochemistry. III. The role of exact exchange
10.1063/1.464913 · 1993 · External reference
Nrf2-Keap1 signaling in oxidative and reductive stress
10.1016/j.bbamcr.2018.02.010 · 2018 · External reference
The ferric reducing ability of plasma (FRAP) as a measure of “antioxidant power”: The FRAP assay
10.1006/abio.1996.0292 · 1996 · External reference
The Protein Data Bank
10.1093/nar/28.1.235 · 2000 · External reference
Oxidative stress and antioxidant defense
10.1097/wox.0b013e3182439613 · 2012 · External reference
Use of a free radical method to evaluate antioxidant activity
10.1016/s0023-6438(95)80008-5 · 1995 · External reference
Random forests
10.1023/a:1010933404324 · 2001 · External reference
A review on antioxidants, prooxidants and related controversy: Natural and synthetic compounds, screening and analysis methodologies and future perspectives
10.1016/j.fct.2012.09.021 · 2013 · External reference
AmberTools
10.1021/acs.jcim.3c01153 · 2023 · External reference
Comparative analysis of phytochemical profiles and antioxidant activities between sweet and sour wampee (Clausena lansium) fruits
10.3390/foods11091230 · 2022 · External reference
The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation
10.1186/s12864-019-6413-7 · 2020 · External reference
Support-vector networks
10.1023/a:1022627411411 · 1995 · External reference
Natural products as non-covalent and covalent modulators of the KEAP1/NRF2 pathway exerting antioxidant effects
10.1016/j.ejmech.2024.116355 · 2024 · External reference
Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems
10.1063/1.464397 · 1993 · External reference
Unresolved reference
2021 · External reference
Unresolved reference
2016 · External reference
High throughput docking for library design and library prioritization
10.1002/1097-0134(20010501)43:2<113::aid-prot1023>3.0.co;2-t · 2001 · External reference
AutoDock Vina 1.2.0: New docking methods, expanded force field, and Python bindings
10.1021/acs.jcim.1c00203 · 2021 · External reference
Cytotoxicity and DNA damage properties of tert-butylhydroquinone (TBHQ) food additive
10.1016/j.foodchem.2013.12.087 · 2014 · External reference
Tetrazole-based fluorescent probe for sensitive detection of Cu2+: photoluminescence, biological activity, DNA/BSA interaction, and theoretical insights
10.1016/j.rechem.2025.102992 · 2026 · External reference
Integrated experimental and computational study of oxime-based derivatives: Antiproliferative evaluation, gene expression, DNA minor groove binding, detailed DFT, docking and molecular dynamics analyses
10.1016/j.compbiolchem.2026.109085 · 2026 · External reference
Unresolved reference
2016 · External reference
Benzoguanamine dimer as a novel fluorophore probe for Hg2+ ion detection in Pampus argenteus fish supported by DFT approach
10.1016/j.jece.2025.116981 · 2025 · External reference
Scoring functions and their evaluation methods for protein–ligand docking: Recent advances and future directions
10.1039/c0cp00151a · 2010 · External reference
The chemistry behind antioxidant capacity assays
10.1021/jf030723c · 2005 · External reference
Comprehensive review of phytochemical profiles and health-promoting effects of different portions of wampee (Clausena lansium)
10.1021/acsomega.3c02759 · 2023 · External reference
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
10.1002/jcc.10128 · 2002 · External reference
Comparison of simple potential functions for simulating liquid water
10.1063/1.445869 · 1983 · External reference
Molecular graph convolutions: Moving beyond fingerprints
10.1007/s10822-016-9938-8 · 2016 · External reference
PubChem 2019 update: Improved access to chemical data
10.1093/nar/gky1033 · 2019 · External reference
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
10.1021/ar000033j · 2000 · External reference
Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
10.1063/1.438955 · 1980 · External reference
Synthesis and multilevel evaluation of benzimidazole-based anticancer compounds: DNA/serum albumin interaction, and in-depth theoretical insights
10.1007/s11010-026-05600-3 · 2026 · External reference
Unraveling the chemical profile, antioxidant, enzyme inhibitory, cytotoxic potential of different extracts from Astragalus caraganae
10.1002/ardp.202300263 · 2023 · External reference
Unresolved reference
2023 · External reference
KPGT: Knowledge-guided pre-training of graph transformer for molecular property prediction
2022 · External reference
Structure of the Keap1:Nrf2 interface provides mechanistic insight into Nrf2 signaling
10.1038/sj.emboj.7601243 · 2006 · External reference
Langevin dynamics of peptides: The frictional dependence of isomerization rates of N-acetylalanyl-N’-methylamide
10.1002/bip.360320508 · 1992 · External reference
Multiwfn: A multifunctional wavefunction analyzer
10.1002/jcc.22885 · 2012 · External reference
Small molecules inhibit the interaction of Nrf2 and the Keap1 Kelch domain through a non-covalent mechanism
10.1016/j.bmc.2013.04.019 · 2013 · External reference
MMPBSA.py: An efficient program for end-state free energy calculations
10.1021/ct300418h · 2012 · External reference
Butylated hydroxytoluene and butylated hydroxyanisole induced cyto-genotoxicity in root cells of Allium cepa L
10.1016/j.heliyon.2021.e07055 · 2021 · External reference
PyTorch: An imperative style, high-performance deep learning library
2019 · External reference
Scikit-learn: Machine learning in Python
2011 · External reference
Phytochemical study of stem and leaf of Clausena lansium
10.3390/molecules24173124 · 2019 · External reference
Is it reliable to take the molecular docking top scoring position as the best solution without considering available structural data?
10.3390/molecules23051038 · 2018 · External reference
Validation studies of the site-directed docking program LibDock
10.1021/ci6004299 · 2007 · External reference
Antioxidant activity applying an improved ABTS radical cation decolorization assay
10.1016/s0891-5849(98)00315-3 · 1999 · External reference
Structure-antioxidant activity relationships of flavonoids and phenolic acids
10.1016/0891-5849(95)02227-9 · 1996 · External reference
PTRAJ and CPPTRAJ: Software for processing and analysis of molecular dynamics trajectory data
10.1021/ct400341p · 2013 · External reference
Extended-connectivity fingerprints
10.1021/ci100050t · 2010 · External reference
Learning representations by back-propagating errors
10.1038/323533a0 · 1986 · External reference
Unresolved reference
2025 · External reference
Guidelines for accurate EC50/IC50 estimation
10.1002/pst.426 · 2011 · External reference
Molecular electrostatic potential topology analysis of noncovalent interactions
10.1021/acs.accounts.3c00193 · 2023 · External reference
ff19SB: Amino-acid-specific protein backbone parameters trained against quantum mechanics energy surfaces in solution
10.1021/acs.jctc.9b00591 · 2020 · External reference
Quantum mechanical continuum solvation models
10.1021/cr9904009 · 2005 · External reference
End-point binding free energy calculation with MM/PBSA and MM/GBSA: strategies and applications in drug design
10.1021/acs.chemrev.9b00055 · 2019 · External reference
Development and testing of a general AMBER force field
10.1002/jcc.20035 · 2004 · External reference
Jasmonoid glucosides, sesquiterpenes and coumarins from the fruit of Clausena lansium
10.1016/j.lwt.2014.04.033 · 2014 · External reference
Chemical profiling and biological evaluation of Nepeta baytopii extracts and essential oil: an endemic plant from Turkey
10.3390/plants10061176 · 2021 · External reference
Identification of natural compounds as SARS-CoV-2 entry inhibitors by molecular docking-based virtual screening with bio-layer interferometry
10.1016/j.phrs.2021.105820 · 2021 · External reference
Insights into tissue-specific specialized metabolism in wampee (Clausena lansium (Lour.) Skeels) varieties
10.3390/foods13193092 · 2024 · External reference
Highly accurate and explainable predictions of small-molecule antioxidants for eight in vitro assays simultaneously through an alternating multitask learning strategy
10.1021/acs.jcim.4c00748 · 2024 · External reference
