Results 81 to 90 of about 22,128,804 (198)

Automated QSPR through competitive workflow

This paper describes a novel software architecture, Competitive Workflow, which implements workflow as a distributed and competitive multi-agent system. The implementation of a competitive workflow architecture designed to model important computer-aided ...
Cartmell J, Enoch S, Krstajic D, Bowen J, Leahy DE   +4 more
core   +5 more sources

Theoretical study on the structural effect of some organic compounds as corrosion nhibitors on mild steel in acid media

Bulletin of the Chemical Society of Ethiopia, 2009
A quantitative structure property relationship (QSPR) analysis of some organic compounds (imines or Schiff bases) is studied. The corrosion inhibition efficiencies of these imines have been studied by using AM1 (Austin model 1) Hamiltonian SCF-MO method ...
Iran Sheikhshoaie, Hossein Nezamabadipour   +1 more
doaj  

Combined machine learning approaches to predict the thermal conductivity of liquid mixtures

Science and Technology for Energy Transition
The application of Machine Learning (ML)-based techniques was explored to create a fully predictive framework for estimating the thermal conductivity of multi-component mixtures containing hydrocarbons and oxygenated compounds.
Le Trung T., Nieto-Draghi Carlos, Lachet Véronique, Sofos Filippos D., Karakasidis Theodoros E., Creton Benoit   +5 more
doaj   +1 more source

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Journal of Cheminformatics
Building reliable and robust quantitative structure–property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated.
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen   +12 more
doaj   +1 more source

An atom counting QSPR protocol

, 2008
A simple descriptor, viz the number of carbon (NC)/non-hydrogenic (NNH) atoms present in a molecule, is proposed for the development of useful Quantitative Structure-Property-Relationship (QSPR) models.
Roy, Dehesh R., Bultinck, Patrick, Chattaraj, Pratim K., Giri, Santanab, Subramanian, Venkatesan, Damme, Sofie Van   +5 more
core   +1 more source

Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR

, 2020
Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Joel S. Evangelista, Paulo C. M. L. Miranda, Paulo C. S. Costa, Igor Leal   +3 more
core   +1 more source

Prediction of properties of boron $$\alpha$$ α -icosahedral nanosheet by bond-addictive $${\mathbb {M}}$$ M -polynomial

Scientific Reports
Nanosheets with boron elements have excellent characteristics which makes the boron polymorphs unique and super hard. A boron $$\alpha$$ α -icosahedral nanosheet in crystalline form has superconductivity and thermal electronic properties.
D. Antony Xavier, K. Julietraja, Ammar Alsinai, S. Akhila   +3 more
doaj   +1 more source

Quantitative structure-property relationship analysis of critical properties of individual organic compounds

Trudy Odesskogo Politehničeskogo Universiteta
This work presents the development and analysis of robust QSPR models for critical properties (pressure PC, temperature TC, and volume VC). The object of this study is a database consisting of 399 different organic compounds.
Єгор Костянтинович Пестерев, Людмила Миколаївна Огніченко, Анатолій Григорович Артеменко, Марія Євгенівна Кічьова, Наіль Ніязович Муратов, Кузьмін Віктор Євгенович   +5 more
doaj   +5 more sources

DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression

Scientific Reports
The study of thermodynamics and electronic structure of chemotherapy drug is crucial in developing effective cancer treatments. Quantitative Structure-Property Relationship (QSPR) analysis is an essential instrument in creating and enhancing ...
Fatima Saeed, Nazeran Idrees, Muhammad Imran   +2 more
doaj   +1 more source

QSPR-Analysis of Certain Molecular Descriptors

Molecular descriptor is a number associated with the molecular graph. The applications ofmolecular descriptors in predicting the physcio-chemico properties of chemical compoundsframed a remarkable benchmark in the field of mathematical chemistry. In this paper, F-Somborindex(FSLI), sum connectivity Gourava index(SCGI), product connectivity Gouravaindex(
openaire   +2 more sources