Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Engineering Science"
DOI: 10.1016/j.ces.2020.115764
Abstract: Abstract A methodology linking the interaction parameters of a semi-empirical model to COSMO molecular descriptors to represent the hE(x) is presented. A database of 4395 values of ester-alkane is used to check the procedure. Relationships… read more here.
Keywords: semi empirical; methodology; molecular descriptors; empirical model ... See more keywords
Prediction of pesticide retention time in reversed-phase liquid chromatography using quantitative-structure retention relationship models: A comparative study of seven molecular descriptors datasets.
Sign Up to like & getrecommendations! Published in 2021 at "Chemosphere"
DOI: 10.1016/j.chemosphere.2021.130036
Abstract: Predicting chromatographic retention times of pesticides has become more and more important for suspect and non-target screening. Indeed, high-resolution mass spectrometry hyphenated (HRMS) to liquid chromatography (LC) are of growing interest for research and monitoring… read more here.
Keywords: retention relationship; quantitative structure; molecular descriptors; structure retention ... See more keywords
The use of molecular descriptors in the development of co‐amorphous formulations
Sign Up to like & getrecommendations! Published in 2018 at "European Journal of Pharmaceutical Sciences"
DOI: 10.1016/j.ejps.2018.04.014
Abstract: ABSTRACT Co‐amorphous systems consisting of a drug and an amino acid have been investigated extensively for the enhancement of drug solubility and amorphous stability. The purpose of this study is to investigate which molecular descriptors… read more here.
Keywords: amino; amino acid; acid combinations; molecular descriptors ... See more keywords
Artificial neural networks in tandem with molecular descriptors as predictive tools for continuous liposome manufacturing.
Sign Up to like & getrecommendations! Published in 2021 at "International journal of pharmaceutics"
DOI: 10.1016/j.ijpharm.2021.120713
Abstract: The current study utilized an artificial neural network (ANN) to generate computational models to achieve process optimization for a previously developed continuous liposome manufacturing system. The liposome formation was based on a continuous manufacturing system… read more here.
Keywords: neural networks; molecular descriptors; manufacturing; liposome manufacturing ... See more keywords
Novel molecular descriptors for prediction of H2S solubility in ionic liquids
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Liquids"
DOI: 10.1016/j.molliq.2018.06.113
Abstract: Abstract Molecular descriptors are very important input parameters for establishing properties prediction models of materials, such as ionic liquids (ILs). In this work, as a new class of molecular descriptors, namely, electrostatic potential surface (SEP)… read more here.
Keywords: h2s solubility; molecular descriptors; liquids novel; solubility ... See more keywords
From Molecular Descriptors to Intrinsic Fish Toxicity of Chemicals: An Alternative Approach to Chemical Prioritization.
Sign Up to like & getrecommendations! Published in 2022 at "Environmental science & technology"
DOI: 10.1021/acs.est.2c07353
Abstract: The European and U.S. chemical agencies have listed approximately 800k chemicals about which knowledge of potential risks to human health and the environment is lacking. Filling these data gaps experimentally is impossible, so in silico… read more here.
Keywords: molecular descriptors; fish toxicity; training; toxicity ... See more keywords
Molecular Descriptors as a Facile Tool toward Designing Surface-Functionalized Nanoparticles for Drug Delivery.
Sign Up to like & getrecommendations! Published in 2022 at "Molecular pharmaceutics"
DOI: 10.1021/acs.molpharmaceut.1c00940
Abstract: Modulating the surface chemistry of nanoparticles, often by grafting hydrophilic polymer brushes (e.g., polyethylene glycol) to prepare nanoformulations that can resist opsonization in a hematic environment and negotiate with the mucus barrier, is a popular… read more here.
Keywords: methacrylamide; drug delivery; surface; methacrylate ... See more keywords
Predicting the aggregation number of cationic surfactants based on ANN-QSAR modeling approaches: understanding the impact of molecular descriptors on aggregation numbers
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra06064g
Abstract: In this work, a quantitative structure–activity relationship (QSAR) study is performed on some cationic surfactants to evaluate the relationship between the molecular structures of the compounds with their aggregation numbers (AGGNs) in aqueous solution at… read more here.
Keywords: aggregation; molecular descriptors; aggregation numbers; aggregation number ... See more keywords
On Molecular Descriptors of Polycyclic Aromatic Hydrocarbon
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DOI: 10.1080/10406638.2020.1867203
Abstract: A molecular descriptor is a real valued number related to a molecular graph and is a structural invariant. Molecular Descriptors(Topological Indices) are the significant numerical quantities in the... read more here.
Keywords: descriptors polycyclic; polycyclic aromatic; molecular descriptors; aromatic hydrocarbon ... See more keywords
In Silico Prediction of Chemical-Induced Hepatocellular Hypertrophy Using Molecular Descriptors
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DOI: 10.1093/toxsci/kfx287
Abstract: In silico prediction for toxicity of chemicals is required to reduce cost, time, and animal testing. However, predicting hepatocellular hypertrophy, which often affects the derivation of the No-Observed-Adverse-Effect Level in repeated dose toxicity studies, is… read more here.
Keywords: hepatocellular hypertrophy; molecular descriptors; hypertrophy using; hypertrophy ... See more keywords
On Relationships of Eigenvalue-Based Topological Molecular Descriptors.
Sign Up to like & getrecommendations! Published in 2020 at "Acta chimica Slovenica"
DOI: 10.17344/acsi.2019.5520
Abstract: Three eigenvalue-based topological molecular descriptors are compared using several datasets of alkanes. Two of them are well-known and frequently employed in various QSPR/QSAR investigations, and third-one is a newly derived whose predictive potential is yet… read more here.
Keywords: based topological; relationships eigenvalue; eigenvalue based; topological molecular ... See more keywords