Results 11 to 20 of about 822,154 (239)

CMC of diverse Gemini surfactants modelling using a hybrid approach combining SVR-DA [PDF]

Chemical Industry and Chemical Engineering Quarterly, 2021
Quantitative structure-property relationship (QSPR) technique provides a suitable tool to predict the critical micelle concentration (CMC) of Gemini surfactants from their structure descriptors.
Laidi Maamar, Abdallah el Hadj Abdallah, Si-Moussa Cherif, Benkortebi Othmane, Hentabli Mohamed, Hanini Salah   +5 more
doaj   +1 more source

Reliable Prediction of Caco-2 Permeability by Supervised Recursive Machine Learning Approaches

Pharmaceutics, 2022
The heterogeneity of the Caco-2 cell line and differences in experimental protocols for permeability assessment using this cell-based method have resulted in the high variability of Caco-2 permeability measurements.
Gabriela Falcón-Cano, Christophe Molina, Miguel Ángel Cabrera-Pérez   +2 more
doaj   +1 more source

Computer-Aided Discovery of New Solubility-Enhancing Drug Delivery System

Biomolecules, 2020
The poor aqueous solubility of active pharmaceutical ingredients (APIs) places a limit on their therapeutic potential. Cyclodextrins (CDs) have been shown to improve the solubility of APIs, but the magnitude of the improvement depends on the structure of
Mikołaj Mizera, Eugene N. Muratov, Vinicius M. Alves, Alexander Tropsha, Judyta Cielecka-Piontek   +4 more
doaj   +1 more source

Influence of molten-pool cooling rate on solidification structure and mechanical property of laser additive manufactured Inconel 718

Journal of Materials Research and Technology, 2022
The relationship between solidification structure and cooling rate is critical for optimizing processing parameters to achieve desired mechanical property of additive manufactured parts.
Hui Xiao, Xuanyu Liu, Wenjia Xiao, Jingwei Yang, Cong Li, Yanqin Li, Lijun Song   +6 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

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

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

More on Comparison Between First Geometric-Arithmetic Index and Atom-Bond Connectivity Index [PDF]

, 2015
The first geometric-arithmetic (GA) index and atom-bond connectivity (ABC) index are molecular structure descriptors which play a significant role in quantitative structure-property relationship (QSPR) and quantitative structure-activity relationship ...
Akbar Ali, Akhlaq Ahmad, Bhatti, Zahid Raza   +3 more
core   +2 more sources

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

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective [PDF]

, 2015
This article reviews the present state of Quantitative Structure-Property Relationships (QSPR) in glass design and gives an outlook into future developments.
A Eugen, A Jaworski, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Pedone, A Soleilhavoup, A Tilocca, A Tilocca, AI Priven, AI Priven, AR Katritzky, AR Katritzky, B Park, C Leonelli, CJ Pickard, E Gambuzzi, E Lippmaa, F Angeli, F Angeli, F Mauri, G Engelhardt, G Hauret, G Lusvardi, G Lusvardi, G Lusvardi, G Lusvardi, G Lusvardi, G Lusvardi, G Lusvardi, G Malavasi, G Malavasi, G Mountjoy, G Mountjoy, GN Greaves, GN Greaves, GS Henderson, H Inoue, H Maekawa, I Izquierdo-Barba, I Priven, J Casanovas, J Hum, J Machacek, JA Tossell, JA Tossell, JA Tossell, JA Tossell, JE Shelby, JK Christie, JV Hanna, K Baumann, K Christie, L Adkins, L Linati, L Linati, L Olivier, LI Demkina, LL Hench, LL Hench, M Brink, M Eden, M Karelson, M Salanne, ME Eberhart, P Florian, PX Liu, S Inabaw, S Ispas, T Charpentier, T Charpentier, T Charpentier, T Charpentier, T Clark, T Le, U Voigt, WM Berhanu, X Xue   +86 more
core   +1 more source