QSPR designer – a program to design and evaluate QSPR models. Case study on pKaprediction [PDF]
Journal of Cheminformatics, 2011 Nowadays, a large amount of experimental and predicted data about the 3D structure of organic molecules and biomolecules is available. Advanced computational methods and high performance computers allow us to obtain large sets of descriptors that can be used to estimate physicochemical properties.
Ondrej Skrehota +6 more
openaire +1 more source
Effect of Dataset Size and Train/Test Split Ratios in QSAR/QSPR Multiclass Classification
Molecules, 2021 Applied datasets can vary from a few hundred to thousands of samples in typical quantitative structure-activity/property (QSAR/QSPR) relationships and classification.
Anita Rácz, D. Bajusz, K. Héberger
semanticscholar +1 more source
Corrections of Molecular Morphology and Hydrogen Bond for Improved Crystal Density Prediction
Molecules, 2019 Density prediction is of great significance for molecular design of energetic materials, since detonation velocity linearly with density and detonation pressure increases with the density squared.
Linyuan Wang +7 more
doaj +1 more source
Estimating flavonoid oxidation potentials: mechanisms and charge-related regression models
Arhiv za Higijenu Rada i Toksikologiju, 2023 In this paper, I tested our quadratic regression models for the estimation of flavonoid oxidation potentials based on spin populations, the differences in the net atomic charges between a cation and a neutral flavonoid, between a radical and an anion of ...
Miličević Ante
doaj +1 more source
Molecular Descriptors, Structure Generation, and Inverse QSAR/QSPR Based on SELFIES
ACS Omega, 2023 For inverse QSAR/QSPR in conventional molecular design, several chemical structures must be generated and their molecular descriptors must be calculated.
Hiromasa Kaneko
semanticscholar +1 more source
Simultaneous Optimization of Donor/acceptor Pairs and Device Specifications for Non-Fullerene Organic Solar Cells Using a QSPR Model with Morphological Descriptors [PDF]
, 2021 In addition to designing new donor (D) and/or acceptor (A) molecules, the optimization of experimental fabrication conditions for the organic solar cells (OSCs) is also a complex, multidimensional challenge, which hasn’t been theoretically explored ...
Bohan, Yan +4 more
core +1 more source
QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points [PDF]
, 2019 MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input ...
Christoph Rücker (6549539) +2 more
core +1 more source
QSPR Analysis of Drugs for Treatment of Schizophrenia Using Topological Indices
ACS Omega, 2023 Schizophrenia is a chronic psychotic disorder characterized primarily by cognitive deficits. Drugs and therapies are helpful in managing the symptoms, mostly with long-term compliance.
Xiujun Zhang +5 more
semanticscholar +1 more source
A simple 2D-QSPR model for the prediction of Setschenow constants of organic compounds
Macedonian Journal of Chemistry and Chemical Engineering, 2016 A quantitative structure-property relationship (QSPR) analysis of the Setschenow constants (Ksalt) of organic compounds in a sodium chloride solution was carried out using only two-dimensional (2D) descriptors as input parameters.
Qi Xu, Lingling Fan, Jie Xu
doaj +1 more source
Degree-Based Topological Indices and QSPR Analysis of Antituberculosis Drugs
Journal of chemistry, 2022 A topological index of graph G is a numerical quantity which describes its topology. If it is applied to molecular structure of a chemical compounds, then it reflects the theoretical properties of the chemical compounds.
M. Adnan +3 more
semanticscholar +1 more source