Results 61 to 70 of about 329 (132)

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

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

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

QSPR analysis for predicting heat of sublimation of organic compounds

Analytical Science and Technology, 2015
Abstract: The heat of sublimation (HOS) is an essential parameter used to resolve environmental problemsin the transfer of organic contaminants to the atmosphere and to assess the risk of toxic chemicals. Theexperimental measurement of the heat of sublimation is time-consuming, expensive, and complicated.
Yu Sun Park, Jong Hyuk Lee, Han Woong Park, Sung Kwang Lee   +3 more
openaire   +2 more sources

QSPR modeling of physicochemical properties of SSRI and SNRI antidepressants using advanced molecular graph descriptors

Scientific Reports
The Quantitative Structure–Property Relationship (QSPR) modeling is a successful computational technique that is capable of predicting physicochemical properties on the basis of the molecular structure. Twenty-five commonly used antidepressant drugs were
Aqsa Kabeer, Zeeshan Saleem Mufti, Abdulrahman A. Almehizia, Ahmad A. Assiri, Gamachu Adugna Ganati   +4 more
doaj   +1 more source

Exploring the properties of antituberculosis drugs through QSPR graph models and domination-based topological descriptors

Scientific Reports
Tuberculosis (TB) is a global health concern caused by the bacterium Mycobacterium tuberculosis. This infectious disease primarily affects the lungs but can also impact other organs.
Thilsath Parveen S, Balamurugan Bommahalli Jayaraman, Muhammad Kamran Siddiqui   +2 more
doaj   +1 more source

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

A note on QSPR Analysis of Leap Randic index of Octanes

, 2021
Çiftçi, İdris, Aldemir, Mehmet Şerif
openaire   +3 more sources

TOPSIS based multi criteria QSPR modeling of antibiotics using graph theoretic indices

Scientific Reports
This paper focuses on the structural features of antibiotic drugs based on topological descriptors defined according to the M-polynomial framework.
Atef F. Hashem, Muhammad Farhan Hanif, Amber Shafiq, Ebraheem Alzahrani   +3 more
doaj   +1 more source