Results 41 to 50 of about 25,115,513 (232)

Computer Aided Aroma Design. I. Molecular knowledge framework [PDF]

, 2008
Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal, Gerbaud, Vincent, Joulia, Xavier, Korichi, Mourad, Meniai, A.-Hassan, Nacef, Salif   +5 more
core   +1 more source

QUANTITATIVE RELATIONSHIPS BETWEEN MOLECULAR STRUCTURE AND MELTING POINT OF SEVERAL ORGANIC COMPOUNDS

Indonesian Journal of Chemistry, 2010
Quantitative  Structure - Property  Relationships (QSPR) analysis of the Melting Point (m.p) of 349 organic compounds using molecular descriptors based on linear regression have been done. The experiment m.p.
Iqmal Tahir, Karna Wijaya, M Utoro Yahya, Muzakky Yapin   +3 more
doaj   +1 more source

Model fitting for small skin permeability data sets: hyperparameter optimisation in Gaussian Process Regression [PDF]

, 2018
This is the pre-peer reviewed version of the following article: Parivash Ashrafi, Yi Sun, Neil Davey, Roderick G. Adams, Simon C. Wilkinson, and Gary Patrick Moss, ‘Model fitting for small skin permeability data sets: hyperparameter optimisation in ...
Adams, Roderick, Ashrafi, Parivash, Davey, Neil, Moss, Gary Patrick, Sun, Yi, Wilkinson, Simon C   +5 more
core   +3 more sources

Connectivity indices and QSPR analysis of benzenoid hydrocarbons

Open Journal of Discrete Applied Mathematics, 2023
In mathematical chemistry, a large number of topological indices are used to predict the physicochemical properties of compounds, especially in the study of quantitative structure-proerty relationship (QSPR). However, many topological indices have almost the same predictive ability.
openaire   +1 more source

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions [PDF]

International Journal of Molecular Sciences, 2020
Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described in the literature, no one for chemical reactions ...
Assima Rakhimbekova, Timur I. Madzhidov, Ramil I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, Alexandre Varnek   +5 more
openaire   +3 more sources

Topological indices and QSPR analysis of some chemical structures applied for the treatment of heart patients

International Journal of Quantum Chemistry, 2023
In this study, various beta‐blocker drugs used for heart disease were analyzed, and their degree‐based topological indices derived from the M‐polynomial were calculated.
Mehri Hasani, Masoud Ghods
semanticscholar   +1 more source

Combining QSPR modeling and the VIKOR method to rank opioid analgesic drugs via topological indices

Results in Chemistry
Opioid analgesic drugs are widely used in modern medicine for pain management, anesthesia, and palliative care, making the study of their physicochemical properties essential for drug design and optimization.
Geethu Kuriachan, Parthiban A.
doaj   +1 more source

Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]

, 2018
The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria, Pecoraro, Beatrice, Tutone, Marco   +2 more
core   +2 more sources

Molecular graphs and entropy based QSPR analysis of drugs by using machine learning

Discover Computing
This research article explores the significance of molecular characteristics and structural design of sulfur (SVI)\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy ...
W. Ahmed, Tamseela Ashraf, Shahid Zaman, Kashif Ali, Ali Hussain, M. Belay   +5 more
semanticscholar   +1 more source

β‐Triketone‐Based Ionizable Cationic Lipids Synthesized via Click Chemistry for siRNA Delivery

Advanced Science, EarlyView.
This study innovatively applies β‐triketone‐based click chemistry in the synthesis of ionizable cationic lipids (ICLs), which allows the generation of a lipid library in large quantities and in a short time. The ICLs identified achieved effective lipid nanoparticles‐mediated hepatic gene silencing in vivo using siRNA, and computational simulations are ...
Huatian Li, Haocheng Tang, Yiqing Mu, Shangyu Chen, Paul Edward Floreancig, Junmei Wang, Yixian Huang, Song Li   +7 more
wiley   +1 more source