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Molecular descriptors of benzenoid systems
Química NovaMolecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical ...
Nazeran Idrees +4 more
doaj +1 more source
Vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes [PDF]
Journal of the Serbian Chemical Society, 2012 Several recently published papers report expressions for various vertex-degree-based molecular structure descriptors of benzenoid systems and phenylenes. We deduce here the general expression for these descriptors, and show that a simple and generally
Gutman Ivan, Furtula Boris
doaj +1 more source
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
MATEC Web of Conferences, 2017 Pesticides are toxic chemicals aimed for the destroying pest on crops. Numerous data evidence about toxicity of pesticides on aquatic organisms. Since pesticides with similar properties tend to have similar biological activities, toxicity may be ...
Rastija Vesna +3 more
doaj +1 more source
New polynomial-based molecular descriptors with low degeneracy. [PDF]
PLoS ONE, 2010 In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set.
Matthias Dehmer +2 more
doaj +1 more source
Constant Size Molecular Descriptors For Use With Machine Learning
, 2017 A set of molecular descriptors whose length is independent of molecular size is developed for machine learning models that target thermodynamic and electronic properties of molecules. These features are evaluated by monitoring performance of kernel ridge
Carr S. +9 more
core +1 more source
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
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
Similarity-based virtual screening using 2D fingerprints [PDF]
, 2006 This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known ...
Willett, P.
core +1 more source
Exploring lipid diversity and minimalism to define membrane requirements for synthetic cells
FEBS Letters, EarlyView.Designing the lipid membrane of synthetic cells is a complex task, in which its various roles (among them solute transport, membrane protein support, and self‐replication) should all be integrated. In this review, we report the latest top‐down and bottom‐up advances and discuss compatibility and complexity issues of current engineering approaches ...
Sergiy Gan +2 more
wiley +1 more source