Results 181 to 190 of about 11,635 (258)

Predicting aqueous solubility by QSPR modeling [PDF]

Journal of Molecular Graphics and Modelling, 2021
The aqueous solubility is predicted here using quantitative structure property relationship (QSPR) models. In this study, we examine whether descriptors that individually yield favorable models for the prediction of the Gibbs energy of solvation and sublimation can be used in combination with octanol-water partition coefficient to produce QSPR models ...
Nastaran Meftahi, Michael L Walker, Brian J Smith   +2 more
exaly   +4 more sources

Current Mathematical Methods Used in QSAR/QSPR Studies [PDF]

International Journal of Molecular Sciences, 2009
This paper gives an overview of the mathematical methods currently used in quantitative structure-activity/property relationship (QASR/QSPR) studies. Recently, the mathematical methods applied to the regression of QASR/QSPR models are developing very ...
Wei Long
exaly   +2 more sources

A genetic programming-based QSPR model for predicting solubility parameters of polymers [PDF]

Chemometrics and Intelligent Laboratory Systems, 2015
In this study, linear and nonlinear quantitative structure-property relationship (QSPR) models, respectively called the multiple linear regression based QSPR (MLR-QSPR) model and the genetic programming based QSPR (GP-QSPR) model, were built to predict ...
Dilek Imren Koc
exaly   +2 more sources

Some of the next articles are maybe not open access.

Related searches:

QSPR Analysis of Some Novel Drugs Used in Blood Cancer Treatment Via Degree Based Topological Indices and Regression Models

Polycyclic aromatic compounds (Print), 2023
Topological indices (TIs) have several biological applications in the treatment of blood cancer. TIs can be used to predict the efficacy of drugs in cancer treatment by providing information about the molecular structures of the drugs and their related ...
Shahid Zaman, Hafiza Sana Arbab Yaqoob, Asad Ullah, M. Sheikh   +3 more
semanticscholar   +1 more source

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons

SAR and QSAR in environmental research (Print), 2023
The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying ...
M. Arockiaraj, D. Paul, J. Clement, S. Tigga, K. Jacob, K. Balasubramanian   +5 more
semanticscholar   +1 more source

Topological Indices and QSPR Analysis of NSAID Drugs

Polycyclic aromatic compounds (Print), 2023
We were motivated to examine the quantitative structure–property relationships (QSPR) of nonsteroidal anti-inflammatory drugs (NSAIDs) by prior work on medicines. To do this, we made use of topological indices and analyzed the data (NSAIDs).
Leena Rosalind Mary Gnanaraj, Deepa Ganesan, M. K. Siddiqui   +2 more
semanticscholar   +1 more source

Degree-based topological indices on anticancer drugs with QSPR analysis

Heliyon, 2020
From last two to three decades, the world is facing the threat of finding treatment for Cancer. This disease is striking almost ten million people every year throughout the world.
M C Shanmukha, A Usha, K C Shilpa
exaly   +2 more sources

Fragmental Approach in QSPR

Journal of Chemical Information and Computer Sciences, 2002
Methodological problems of using fragmental descriptors for construction of QSAR/QSPR equations are considered, and the main achievements in this field are summarized and discussed. If a structure-property data set is sufficiently large to allow building statistically significant models, then any topological index can be replaced with a set of ...
Nikolai S. Zefirov, Vladimir A. Palyulin
openaire   +2 more sources

A strategy to enhance VOC of π-conjugated molecules based on thieno[2,3-b] indole for applications in bulk heterojunction organic solar cells using DFT, TD-DFT, and 3D-QSPR modeling studies

New Journal of Chemistry, 2023
The electronic structure and optical properties of eight novel molecules based on 8-alkyl-8H-thieno[2,3-b] indole was determined using density functional theory DFT, TD-DFT and 3D-QSPR.
Rahma El Mouhi, O. Daoui, A. Fitri, A. Benjelloun, Souad El khattabi, M. Benzakour, M. Mcharfi, Mustafa Kurban   +7 more
semanticscholar   +1 more source

QSPR and nano-QSPR: What is the difference?

Journal of Molecular Structure, 2019
Abstract The large number of quantitative structure-property/activity relationships (QSPRs/QSARs) for nanomaterials were published. Majority of these are latent traditional QSPR/QSAR in spite of labels such as “nano-QSPR” or “nano-QSAR”. Traditional QSPR/QSAR are calculated with molecular descriptors.
Alla P. Toropova, Andrey A. Toropov
openaire   +1 more source