Related references
Note: Only part of the references are listed.Deciphering inhibitory activity of flavonoids against tau protein kinases: a coupled molecular docking and quantum chemical study
Hassan Rasouli et al.
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS (2022)
Route of intracellular uptake and cytotoxicity of sesamol, sesamin, and sesamolin in human melanoma SK-MEL-2 cells
Tarapong Srisongkram et al.
BIOMEDICINE & PHARMACOTHERAPY (2022)
Using in vitro ADME data for lead compound selection: An emphasis on PAMPA pH 5 permeability and oral bioavailability
Jordan Williams et al.
BIOORGANIC & MEDICINAL CHEMISTRY (2022)
Adolescent intermittent ethanol exposure produces Sex-Specific changes in BBB Permeability: A potential role for VEGFA
Andrew S. Vore et al.
BRAIN BEHAVIOR AND IMMUNITY (2022)
Accurate predictions of drugs aqueous solubility via deep learning tools
Peng Gao et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Quantitative structure?property relationships for the calculation of the soil adsorption coefficient using machine learning algorithms with calculated chemical properties from open-source software
Yoshiyuki Kobayashi et al.
ENVIRONMENTAL RESEARCH (2021)
Nondestructive estimation of three apple fruit properties at various ripening levels with optimal Vis-NIR spectral wavelength regression data
Razieh Pourdarbani et al.
HELIYON (2021)
Synthesis, molecular docking, and in silico ADME/Tox profiling studies of new 1-aryl-5-(3-azidopropyl)indol-4-ones: Potential inhibitors of SARS CoV-2 main protease
Francisco Xavier Dominguez-Villa et al.
BIOORGANIC CHEMISTRY (2021)
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)
Ting He et al.
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS (2021)
Limonene has anti-anxiety activity via adenosine A2A receptor-mediated regulation of dopaminergic and GABAergic neuronal function in the striatum
Yunjeong Song et al.
PHYTOMEDICINE (2021)
Recent Advances in Biological Activity, New Formulations and Prodrugs of Ferulic Acid
Monika Stompor-Goracy et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2021)
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS
Mario S. Valdes-Tresanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)
Recent advances in the determination of unbound concentration and plasma protein binding of drugs: Analytical methods
Behrouz Seyfinejad et al.
TALANTA (2021)
In vitro models replicating the human intestinal epithelium for absorption and metabolism studies: A systematic review
Arianna Fedi et al.
JOURNAL OF CONTROLLED RELEASE (2021)
Web-Based Quantitative Structure-Activity Relationship Resources Facilitate Effective Drug Discovery
Yu-Liang Wang et al.
TOPICS IN CURRENT CHEMISTRY (2021)
Current status and future directions of high-throughput ADME screening in drug discovery
Wilson Z. Shou
JOURNAL OF PHARMACEUTICAL ANALYSIS (2020)
Advances in microphysiological blood-brain barrier (BBB) models towards drug delivery
Caleb S. Lee et al.
CURRENT OPINION IN BIOTECHNOLOGY (2020)
Emotional, Behavioral, and Psychological Impact of the COVID-19 Pandemic
Ana Luisa Pedrosa et al.
FRONTIERS IN PSYCHOLOGY (2020)
Applications of machine learning in GPCR bioactive ligand discovery
Amara Jabeen et al.
CURRENT OPINION IN STRUCTURAL BIOLOGY (2019)
5,6-Dihydropyrimidine-1(2H)-carbothioamides: Synthesis, in vitro GABA-AT screening, anticonvulsant activity and molecular modelling study
Meeta Sahu et al.
BIOORGANIC CHEMISTRY (2018)
Mordred: a molecular descriptor calculator
Hirotomo Moriwaki et al.
JOURNAL OF CHEMINFORMATICS (2018)
Drug-likeness prediction of chemical constituents isolated from Chinese materia medica Ciwujia
Shuai-nan Zhang et al.
JOURNAL OF ETHNOPHARMACOLOGY (2017)
plotROC: A Tool for Plotting ROC Curves
Michael C. Sachs
JOURNAL OF STATISTICAL SOFTWARE (2017)
An novel random forests and its application to the classification of mangroves remote sensing image
Yan-Min Luo et al.
MULTIMEDIA TOOLS AND APPLICATIONS (2016)
Binary classification model to predict developmental toxicity of industrial chemicals in zebrafish
Mehdi Ghorbanzadeh et al.
JOURNAL OF CHEMOMETRICS (2016)
Quercetin in brain diseases: Potential and limits
Federico Dajas et al.
NEUROCHEMISTRY INTERNATIONAL (2015)
Trend of Multi-Scale QSAR in Drug Design
Lian Sheng Qiao et al.
ASIAN JOURNAL OF CHEMISTRY (2014)
g_mmpbsa-A GROMACS Tool for High-Throughput MM-PBSA Calculations
Rashmi Kumari et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)
ChemoPy: freely available python package for computational biology and chemoinformatics
Dong-Sheng Cao et al.
BIOINFORMATICS (2013)
CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data
Jing Huang et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2013)
Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery
Kathia M. Honorio et al.
Medicinal Chemistry (2013)
Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review
Tiejun Cheng et al.
AAPS JOURNAL (2012)
Docking-based virtual screening of Schiff's bases of GABA: a prospective to novel GABA-AT inhibitors
S. K. Bansal et al.
MEDICINAL CHEMISTRY RESEARCH (2012)
The NumPy Array: A Structure for Efficient Numerical Computation
Stefan van der Walt et al.
COMPUTING IN SCIENCE & ENGINEERING (2011)
Ethnopharmacology of Q'eqchi' Maya antiepileptic and anxiolytic plants: Effects on the GABAergic system
Rosalie Awad et al.
JOURNAL OF ETHNOPHARMACOLOGY (2009)
Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery
Santiago Vilar et al.
CURRENT TOPICS IN MEDICINAL CHEMISTRY (2008)
Predicting linear B-cell epitopes using string kernels
Yasser El-Manzalawy et al.
JOURNAL OF MOLECULAR RECOGNITION (2008)
Inhibitory effect of Erigeron breviscapus extract and its flavonoid components on GABA shunt enzymes
Y. H. Tao et al.
PHYTOMEDICINE (2008)
Effects of traditionally used anxiolytic botanicals on enzymes of the γ-aminobutyric acid (GABA) system
R. Awad et al.
CANADIAN JOURNAL OF PHYSIOLOGY AND PHARMACOLOGY (2007)
Electrostatics of nanosystems: Application to microtubules and the ribosome
NA Baker et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2001)
Novel variable selection quantitative structure-property relationship approach based on the k-nearest-neighbor principle
WF Zheng et al.
JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES (2000)