Results 21 to 30 of about 15,493,907 (286)

The Eccentric-Distance Sum Polynomials of Graphs by Using Graph Products

Mathematics, 2022
The correlations between the physico-chemical properties of a chemical structure and its molecular structure-properties are used in quantitative structure-activity and property relationship studies (QSAR/QSPR) by using graph-theoretical analysis and ...
Alaa Altassan, Muhammad Imran, Shehnaz Akhter   +2 more
doaj   +1 more source

BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis. [PDF]

PLoS ONE, 2016
The reliability of quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship (QSAR) models is often difficult to assess due to the problems of accessing the tools and data used to build the models.
Marta Enciso, Nastaran Meftahi, Michael L Walker, Brian J Smith   +3 more
doaj   +1 more source

Study of quantitative structure-property relationship for density of ionic liquids based on Monte Carlo optimization [PDF]

MATEC Web of Conferences, 2022
Ionic liquids (ILs) have attracted increasing interests and applications due to its unique physiochemical properties. Density is a vital physical property of ILs.
Jia Xingang, Wang Wenzhen, Yang Bo, Du Chunbao   +3 more
doaj   +1 more source

Critical Properties and Acentric Factors of Pure Compounds Modelling Based on QSPR-SVM with Dragonfly Algorithm [PDF]

Kemija u Industriji, 2021
This work aimed to model the critical pressure, temperature, volume properties, and acentric factors of 6700 pure compounds based on five relevant descriptors and two thermodynamic properties.
Mohammed Moussaoui, Maamar Laidi, Salah Hanini, Abdallah Abdellah El Hadj, Mohamed Hentabli   +4 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

Quantitative Structure–Property Relationship for the Retention Index of Volatile and Semi-Volatile Compounds of Coffee

Chemistry Proceedings, 2021
This study describes the development of a quantitative structure–property relationship to predict the retention indices of volatile and semi-volatile compounds identified in Arabica coffee samples from different geographical origins.
Cristian Rojas, Christian D. Alcívar León, Elizabeth Contreras Aguilar, Paola V. Mazón Ayala, Doménica Muñoz   +4 more
doaj   +1 more source

Enhanced Graph Isomorphism Network for Molecular ADMET Properties Prediction

IEEE Access, 2020
The evaluation of absorption, distribution, metabolism, exclusion, and toxicity (ADMET) properties plays a key role in a variety of domains including industrial chemicals, agrochemicals, cosmetics, environmental science, food chemistry, and particularly ...
Yuzhong Peng, Yanmei Lin, Xiao-Yuan Jing, Hao Zhang, Yiran Huang, Guang Sheng Luo   +5 more
doaj   +1 more source

Computation of Vertex-Based Topological Descriptors of Organometallic Monolayers of TM3C12S12

Journal of Mathematics, 2021
Topological descriptors are mathematical values related to chemical structures which are associated with different physicochemical properties. The use of topological descriptors has a great contribution in the field of quantitative structure-property ...
Dalal Alrowaili, Faraha Ashraf, Rifaqat Ali, Arsalan Shoukat, Aqila Shaheen, Mehran Azeem, Imran Siddique   +6 more
doaj   +1 more source

Application of quantitative structure property relationship to the design of high refractive index 193i resist [PDF]

, 2008
A robust quantitative structure property relationship (QSPR) model with five parameters has been developed from 126 organic compounds for the prediction of refractive index at 589 nm.
Conley, Willard, Whittaker, Andrew, Hill, David J. T., Hill, David, Conley, Willard E., Graeme George, Liu, Heping, George, Graeme, Blakey, Idriss, Whittaker, Andrew K.   +9 more
core   +1 more source

Design of novel high-performance fuels with artificial intelligence: Case study for spark-ignition engine applications

Applications in Energy and Combustion Science
The ever-increasing importance of both energy security and sustainability motivates the design of carbon-neutral petroleum replacements from renewable resources. Fuel candidates are conventionally selected from existing databases with limited scope. This
Zhuo Chen, Florian vom Lehn, Heinz Pitsch, Liming Cai   +3 more
doaj   +1 more source