Results 51 to 60 of about 11,635 (258)

Quantitative relationships for the prediction of the vapor pressure of some hydrocarbons from the van der Waals molecular surface [PDF]

Journal of the Serbian Chemical Society, 2015
A quantitative structure - property relationship (QSPR) modeling of vapor pressure at 298.15 K, expressed as log (VP / Pa) was performed for a series of 84 hydrocarbons (63 alkanes and 21 cycloalkanes) using the van der Waals (vdW) surface area,
Olariu Tudor, Vlaia Vicenţiu, Ciubotariu Ciprian, Dragoş Dan, Ciubotariu Dan, Mracec Mircea   +5 more
doaj   +1 more source

Development of remediation technologies for organic contaminants informed by QSAR/QSPR models

Environmental Advances, 2021
Release of persistent organic pollutants (POPs) into the environmental media causes serious environmental and health implications. Experimental studies along with quantitative structure activity/property relationship (QSAR/QSPR) models are used to ...
Aryan Samadi, Azadeh Kermanshahi Pour, Rob Jamieson   +2 more
doaj   +1 more source

On QSPR analysis of pulmonary cancer drugs using python-driven topological modeling

Scientific Reports
In this paper, we discussed the role of topological descriptors in the QSPR modeling of pulmonary cancer drugs. Degree-based topological indices were computed using computational methods driven by Python that are mathematical representations of ...
Huiling Qin, Mazhar Hussain, M. Hanif, Muhammad Kamran Siddiqui, Zahid Hussain, Mohamed Abubakar Fiidow   +5 more
semanticscholar   +1 more source

Quantitative structure-property relationships (QSPR) of valency based topological indices with Covid-19 drugs and application

Arabian Journal of Chemistry, 2021
The purpose of this analysis is to establish a quantitative structure-property relationship (QSPR) between ev and ve-degree based topological descriptors and measured physicochemical parameters of phytochemicals screened against SARS-CoV-2 3 CL pro .
Jianliang Zhong, A. Rauf, M. Naeem, Jafer Rahman, A. Aslam   +4 more
semanticscholar   +1 more source

Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis

Scientific Reports
Quantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and ...
M. Arockiaraj, J. J. Jeni Godlin, S. Radha, T. Aziz, Mitub Al-harbi   +4 more
semanticscholar   +1 more source

Topological Indices of Novel Drugs Used in Diabetes Treatment and Their QSPR Modeling

Journal of mathematics, 2022
A topological index is a real number obtained from the chemical graph structure. It is helpful to calculate the physicochemical and biological properties of numerous drugs. This is done through degree‐based topological indices.
S. Parveen, Nadeem Ul Hassan Awan, Mogtaba Mohammed, Fozia Bashir Farooq, Nisha Iqbal   +4 more
semanticscholar   +1 more source

Calculated statistical parameters of the final QSPR model. [PDF]

, 2023
Calculated statistical parameters of the final QSPR model.
Judith Glienke (14522235), Michael Stelter (5058443), Patrick Braeutigam (8415072)   +2 more
core   +1 more source

Quantum similarity and QSPR in Euclidean-, and Minkowskian–Banach spaces [PDF]

, 2023
This paper describes first how Euclidian- and Minkowskian–Banach spaces are related via the definition of a metric or signature vector. Also, it is discussed later on how these spaces can be generated using homothecies of the unit sphere or shell.
Carbó-Dorca, Ramon
core   +1 more source

Finishing treatment processes for micropollutant degradation at the outlet of WWTP: Bibliometric analysis and QSPR/QSAR modeling [PDF]

Micropollutants are substances, both synthetic and natural, that are discharged into the environment from point and non-point sources, which typically come from wastewater treatment plants (WWTP), enter the environment with treated wastewater and may be ...
Yunzhi, Li, Julien , G.Mahy, Stéphanie, D. Lambert   +2 more
core   +4 more sources

Predicting zeta potential of liposomes from their structure: A nano-QSPR model for DOPE, DC-Chol, DOTAP, and EPC formulations

Computational and Structural Biotechnology Journal
Liposomes, nanoscale spherical structures composed of amphiphilic lipids, hold great promise for various pharmaceutical applications, especially as nanocarriers in targeted drug delivery, due to their biocompatibility, biodegradability, and low ...
T. Puzyn, Krzesimir Ciura, Kamila Jarzyńska, Agnieszka Gajewicz-Skretna   +3 more
semanticscholar   +1 more source