Predicting Skin Permeability by means of Computational Approaches : Reliability and Caveats in Pharmaceutical Studies [PDF]
, 2019 © 2019 American Chemical Society.The skin is the main barrier between the internal body environment and the external one. The characteristics of this barrier and its properties are able to modify and affect drug delivery and chemical toxicity parameters.
Almerico, Anna Maria +5 more
core +2 more sources
Multi-task learning with a natural metric for quantitative structure activity relationship learning
Journal of Cheminformatics, 2019 The goal of quantitative structure activity relationship (QSAR) learning is to learn a function that, given the structure of a small molecule (a potential drug), outputs the predicted activity of the compound.
Noureddin M. Sadawi +8 more
semanticscholar +1 more source
Structure-toxicity relationships for aliphatic compounds based on Correlation Weighting of Local Graph Invariants [PDF]
, 2003 Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition.
Castro, Eduardo A. +2 more
core +3 more sources
The Scientific World Journal, 2009 Quantitative structure-activity relationship (qSAR) models are used to understand how the structure and activity of chemical compounds relate. In the present study, 37 carboquinone derivatives were evaluated and two different qSAR models were developed ...
Sorana D. Bolboaca, Lorentz Jäntschi
doaj +1 more source
Three Dimensional Quantitative Structure-Activity Relationships of Sulfonamides Binding Monoclonal Antibody by Comparative Molecular Field Analysis [PDF]
, 2008 The three-dimensional quantitative structure-activity relationship (3D-QSAR) model of sulfonamide analogs binding a monoclonal antibody (MabSMR) produced against sulfamerazine, was carried out by comparative molecular field analysis (CoMFA).
Congming Wu +8 more
core +1 more source
Neural network modelling of antifungal activity of a series of oxazole derivatives based on in silico pharmacokinetic parameters [PDF]
, 2013 In the present paper, the antifungal activity of a series of benzoxazole and oxazolo[ 4,5-b]pyridine derivatives was evaluated against Candida albicans by using quantitative structure-activity relationships chemometric methodology with ...
Jevrić Lidija R. +3 more
core +1 more source
Drug Design, Development and Therapy, 2018 Background Xanthone derivatives have a wide range of pharmacological activities, such as those involving antibacterial, antiviral, antimalarial, anthelmintic, anti-inflammatory, antiprotozoal, and anticancer properties.
Isnatin Miladiyah +3 more
semanticscholar +1 more source
Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Bertinetto, Carlo +3 more
core
QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
core +2 more sources
The effects of cinnamaldehyde and eugenol on human adipose-derived mesenchymal stem cells viability, growth and differentiation: a cheminformatics and in vitro study [PDF]
Avicenna Journal of Phytomedicine, 2016 Objective: The aim of this study was to estimate the cheminformatics and qualitative structure-activity relationship (QSAR) of cinnamaldehyde and eugenol.
Abdorrahim Absalan +3 more
doaj +1 more source