Results 21 to 30 of about 822,180 (287)

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

Second-generation nitazoxanide derivatives: thiazolides are effective inhibitors of the influenza A virus [PDF]

, 2018
Aim: The only small molecule drugs currently available for treatment of influenza A virus (IAV) are M2 ion channel blockers and sialidase inhibitors. The prototype thiazolide, nitazoxanide, has successfully completed Phase III clinical trials against ...
Andrew V Stachulski, Brian M Eklov, Chandrakala Pidathala, Eleanor C Row, Giuseppe Belardo, J Edward Semple, Jean-Francois Rossignol, La Frazia S, M Gabriella Santoro, Mazhar Iqbal, Neil G Berry, Paul M O'Neill, Podlogar BL, Rossignol JF, Rossignol JF, Sara Piacentini, Sarah A Allman, Simone La Frazia   +17 more
core   +1 more source

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

UNDERSTANDING QUANTITATIVE STRUCTURE–PROPERTY RELATIONSHIPS UNCERTAINTY IN ENVIRONMENTAL FATE MODELING [PDF]

Environmental Toxicology and Chemistry, 2013
Abstract In cases in which experimental data on chemical-specific input parameters are lacking, chemical regulations allow the use of alternatives to testing, such as in silico predictions based on quantitative structure–property relationships (QSPRs).
Sarfraz Iqbal, M., Golsteijn, L., Öberg, T., Sahlin, U., PAPA, ESTER, Kovarich, S., Huijbregts, M. A. J.   +6 more
openaire   +3 more sources

On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations [PDF]

, 2009
International audienceThis work presents a new approach to predict thermal stability of nitroaromatic compounds based on quantum chemical calculations and on quantitative structure-property relationship (QSPR) methods.
Adamo, Carlo, Fayet, Guillaume, Joubert, Laurent, ROTUREAU, Patricia   +3 more
core   +3 more sources

Evaluation of the availability and applicability of computational approaches in the safety assessment of nanomaterials: Final report of the Nanocomput project [PDF]

, 2017
This is the final report of the Nanocomput project, the main aims of which were to review the current status of computational methods that are potentially useful for predicting the properties of engineered nanomaterials, and to assess their applicability
ASCHBERGER KARIN, ASTURIOL BOFILL DAVID, BESSEMS JOSEPH, GERLOFF KIRSTEN BRITTA, GRAEPEL RABEA, JOOSSENS ELISABETH, LAMON LARA, PALOSAARI TAINA, RICHARZ ANDREA, WORTH ANDREW   +9 more
core   +1 more source

MALDI Efficiency of Metabolites Quantitatively Associated with their Structural Properties: A Quantitative Structure–Property Relationship (QSPR) Approach [PDF]

Journal of the American Society for Mass Spectrometry, 2013
Matrix-assisted laser desorption/ionization mass spectrometry (MALDI-MS) experiments require a suitable match of the matrix and target compounds to achieve a selective and sensitive analysis. However, it is still difficult to predict which metabolites are ionizable with a given matrix and which factors lead to an efficient ionization.
Yukihira, Daichi, Miura, Daisuke, Fujimura, Yoshinori, Umemura, Yoshikatsu, Yamaguchi, Shinichi, Funatsu, Shinji, Yamazaki, Makoto, Ohta, Tetsuya, Inoue, Hiroaki, Shindo, Mitsuru, Wariishi, Hiroyuki   +10 more
openaire   +2 more sources

Empirical analysis of the integration activity of business structures in the regions of Russia [PDF]

, 2015
The article investigates the integration activity of business structures in the regions of Russia. A wide variety of approaches to study the problems and prospects of economic integration and the current dispute on the role of integration processes in ...
Karelina, M. G.
core   +4 more sources