Results 31 to 40 of about 7,878 (217)
How the parts organize in the whole : a top-downview of molecular descriptors and properties for QSARand drug design [PDF]
, 2008 Sometimes the complexity of a system, or the properties derived from it, do depend neither on the individual characteristics of the components of the system nor on the nature of the physical forces that hold them together.
Estrada, Ernesto +1 more
core +1 more source
Chemosensors, 2022 Developing a potentiometric sensor with required target properties is a challenging task. This work explores the potential of quantitative structure-property relationship (QSPR) modeling in the prediction of potentiometric selectivity for plasticized ...
Nadezhda Vladimirova +5 more
doaj +1 more source
Publicly available QSPR models for environmental media persistence
SAR and QSAR in Environmental Research, 2020 The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization.
F. Lunghini +5 more
openaire +2 more sources
QSPR modeling for the prediction of the triplet yield of singlet fission materials
Journal of Saudi Chemical Society, 2023 Singlet excitons fission (SF) into triplet excitons can enhance the efficiency of solar cells while reducing the heat loss in light absorption systems, but requires photostable materials with high triplet yield.
Ying Shi, Xin-Yue Bao
doaj +1 more source
Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]
, 2008 Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal +5 more
core +1 more source
HeliyonTopological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design.
Muhammad Shafii Abubakar +3 more
doaj +1 more source
MULTIVARIATE LINEAR QSPR/QSAR MODELS: RIGOROUS EVALUATION OF VARIABLE SELECTION FOR PLS
Computational and Structural Biotechnology Journal, 2013 Basic chemometric methods for making empirical regression models for QSPR/QSAR are briefly described from a user's point of view. Emphasis is given to PLS regression, simple variable selection and a careful and cautious evaluation of the performance of ...
Kurt Varmuza +2 more
doaj +3 more sources
Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression [PDF]
, 2018 This is the pre-peer reviewed version of the following article: Parivash Ashrafi, Yi Sun, Neil Davey, Roderick G. Adams, Simon C. Wilkinson, and Gary Patrick Moss, ‘Model fitting for small skin permeability data sets: hyperparameter optimisation in ...
Adams, Roderick +5 more
core +3 more sources
Molecules, 2022 Deep eutectic solvents (DES) are an important class of green solvents that have been developed as an alternative to toxic solvents. However, the large-scale industrial application of DESs requires fine-tuning their physicochemical properties.
Amit Kumar Halder +4 more
doaj +1 more source
Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]
, 2018 The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria +2 more
core +2 more sources