Results 11 to 20 of about 329 (132)

Degree-Based Molecular Descriptors and QSPR Analysis of Breast Cancer Drugs

Journal of Mathematics, 2022
The disease that involves abnormal cell growth and spreads through the surrounding tissues damaging other parts of the body is cancer. Breast cancer is the most common one out of many types.
M. C. Shanmukha, A. Usha, B. M. Praveen, Abalo Douhadji   +3 more
doaj   +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. There is a pressing need to design more efficient drugs with fewer adverse effects.
Xiujun Zhang, Muhammad Jawwad Saif, Nazeran Idrees, Salma Kanwal, Saima Parveen, Fatima Saeed   +5 more
openaire   +3 more sources

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 ...
Rakhimbekova, Assima, Madzhidov, Timur, Nugmanov, Ramil I., Gimadiev, Timur, Baskin, Igor, Varnek, Alexandre   +5 more
openaire   +4 more sources

A QSPR analysis of physical properties of antituberculosis drugs using neighbourhood degree-based topological indices and support vector regression

Heliyon
Topological indices are molecular descriptors used in QSPR modelling to predict the physicochemical properties of molecules. Topological indices are used in numerous applications in drug design.
Muhammad Shafii Abubakar, Kazeem Olalekan Aremu, Maggie Aphane, Lateef Babatunde Amusa   +3 more
doaj   +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

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

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

Topological Descriptors of Colorectal Cancer Drugs and Characterizing Physical Properties Via QSPR Analysis

International Journal of Analytical Chemistry
Topological descriptors and QSPR analysis are statistical techniques that are highly beneficial for analyzing various physical and chemical characteristics of molecular graphs without necessitating expensive and time-consuming laboratory experiments. The
Sumiya Nasir
doaj   +1 more source

Machine Learning for Green Solvents: Assessment, Selection and Substitution

Advanced Science, EarlyView.
Environmental regulations have intensified demand for green solvents, but discovery is limited by Solvent Selection Guides (SSGs) that quantify solvent sustainability. Training a machine learning model on GlaxoSmithKline SSG, a database of sustainability metrics for 10,189 solvents, GreenSolventDB is developed. Integrated with Hansen solubility metrics,
Rohan Datta, Janhavi Nistane, Abhishek Sose, Harikrishna Sahu, Rampi Ramprasad   +4 more
wiley   +1 more source

QSPR analysis of some agonists and antagonists of α-adrenergic receptors [PDF]

Medicinal Chemistry Research, 2014
Thirty-three compounds belonging to the sympatholytics and sympathomimetics were analyzed during the study. The biological activity data for the parameters of binding affinity to the α1- and α2-adrenergic receptors together with parameters of the logarithm of the partition coefficient n-octanol/water (log P) were performed using a semi-empirical ...
Kawczak, Piotr, Bober, Leszek, Bączek, Tomasz   +2 more
openaire   +2 more sources