Results 61 to 70 of about 11,635 (258)

Topological Indices of Drugs Used in Rheumatoid Arthritis Treatment and Its QSPR Modeling

Journal of mathematics, 2022
A topological index is a molecular descriptor derived from the molecular structure of a chemical substance. These indices can be used to analyze mathematical values and predict various physical properties of drugs.
S. Parveen, Fozia Bashir Farooq, Nadeem ul Hassan Awan, Rakotondrajao Fanja, Muhammad Farooq Choudhary   +4 more
semanticscholar   +1 more source

Legitimate Utilization of Large Descriptor Pools for QSPR/QSAR Models [PDF]

, 2016
The use of large descriptor pools in multilinear QSAR/QSPR approaches has recently been increasingly criticized for their sensitivity to “chance correlations”.
Svetoslav Slavov (2407396), Mati Karelson (748846), Dimitar A. Dobchev (2282701), Alan R. Katritzky (455231)   +3 more
core   +1 more source

Ranking-based selection of non-linear quantitative structure-property relationship models for prediction of bioconcentration factor of triazine derivatives as pesticide candidates [PDF]

Acta Periodica Technologica
The estimation of ecotoxicity and bioaccumulation of compounds as pesticide candidates is an important step in the estimation of their potential practical use.
Kovačević Strahinja, Karadžić-Banjac Milica, Podunavac-Kuzmanović Sanja, Jevrić Lidija   +3 more
doaj   +1 more source

QSPR Analysis of Peroxidase Substrates Reactivity [PDF]

Chemistry & Chemical Technology, 2009
Quantitative structure-property relationship (QSPR) analysis of phenol derivatives reactivity in the horseradish peroxidase catalyzed oxidative reactions was carried out. The statistic models, which describe the substituted phenols reactivity (Кm-1, Vmax) quite adequately, were obtained by multiple linear regression and partial least squares (PLS ...
Romanovskaya, Irina, Kuz’min, Victor, Oseychuk, Olga, Muratov, Eugeniy, Artemenko, Anatoliy, Andronati, Sergei   +5 more
openaire   +2 more sources

Ampliação e aplicação do método semi-empírico topológico (IET) em modelos QSRR/QSPR/QSAR para compostos alifáticos halogenados e cicloalcanos [PDF]

, 2008
Tese (doutorado) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas. Programa de Pós-Graduação em Química.Este estudo foi desenvolvido para avaliar a capacidade de prognóstico do índice semi-empírico topológico (IET) em ...
Arruda, Anna Celia
core  

Machine Learning for Green Solvents: Assessment, Selection and Substitution

Advanced Science, EarlyView.
Environmental regulations have intensified demand for green solvents, but discovery is limited by Solvent Selection Guides (SSGs) that quantify solvent sustainability. Training a machine learning model on GlaxoSmithKline SSG, a database of sustainability metrics for 10,189 solvents, GreenSolventDB is developed. Integrated with Hansen solubility metrics,
Rohan Datta, Janhavi Nistane, Abhishek Sose, Harikrishna Sahu, Rampi Ramprasad   +4 more
wiley   +1 more source

Ampliação do índice semi-empírico topológico para Alquilbenzenos e sua aplicação em estudos de Qspr / qsrr [PDF]

, 2004
TCC (graduação) - Universidade Federal de Santa Catarina, Centro de Ciências Físicas e Matemáticas, Curso de Química.Neste estudo o Índice Semi-Empírico Topológico (IET) foi desenvolvido e otimizado com o objetivo de predizer a retenção cromatográfica de
PORTO, Ledilege Cucco
core  

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, EarlyView.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

The QSPR-THESAURUS: the online platform of the CADASTER project [PDF]

, 2014
The aim of the CADASTER project (CAse Studies on the Development and Application of in Silico Techniques for Environmental Hazard and Risk Assessment) was to exemplify REACH-related hazard assessments for four classes of chemical compound, namely ...
Golsteijn, L., Durjava, M. K., Bhhatarai, B., Jeliazkova, N., Abdelaziz, A., Kunwar, P., Kolar, B., Tetko, I. V., Brandmaier, S., Peijnenburg, W., Cassani, S., PAPA, ESTER, Ruggiu, F., Öberg, T., Charochkina, L., Kovarich, S., Novotarskyi, S., GRAMATICA, PAOLA, Comber, M., Sushko, I., Rahmberg, M., Roy, P. P., D'Onofrio, E.   +22 more
core   +3 more sources

QSPR analysis for physiochemical properties of new potential antimalarial compounds involving topological indices

International Journal of Quantum Chemistry
Malaria has a wide impact on the healthcare system, affecting everyone from hyperendemic areas who dearth access to medical treatment to international tourists returning to nonendemic regions with tertiary referral care.
Nadeem ul Hassan Awan, Abdul Ghaffar, F. Tawfiq, Ghulam Mustafa, Muhammad Bilal, Mostafa Inc   +5 more
semanticscholar   +1 more source