Results 11 to 20 of about 25,271,406 (229)

QSPR analysis of distance-based structural indices for drug compounds in tuberculosis treatment [PDF]

Heliyon
Tuberculosis (TB) is one of the most contagious diseases that has a greater mortality rate than HIV/AIDS and the cases of TB are feared to rise as a repercussion of the COVID-19 pandemic.
M. Arockiaraj, Joseph H. Campenab, A. Berin Greeni, Muhammad Usman Ghani, S. Gajavalli, Fairouz Tchier, Ahmad Jan   +6 more
semanticscholar   +4 more sources

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

Sci Rep
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   +2 more sources

QSPR analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices [PDF]

Scientific Reports
QSPR plays a crucial role in drug design by predicting the biological activity and the physico-chemical properties of compounds based on their molecular structures.
J. J. Jeni Godlin, S. Radha
doaj   +2 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 ...
Assima Rakhimbekova, Timur I. Madzhidov, Ramil I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, Alexandre Varnek   +5 more
openaire   +5 more sources

On quantitative structure-property relationship (QSPR) analysis of physicochemical properties and anti-hepatitis prescription drugs using a linear regression model [PDF]

Heliyon
Numerous studies demonstrate a strong intrinsic relationship between the boiling and melting temperatures, among other chemical properties, of chemical compounds and pharmaceutical and their molecular structures.
A. Mahboob, Muhammad Waheed Rasheed, Aya Mohammed Dhiaa, Iqra Hanif, Laiba Amin   +4 more
semanticscholar   +2 more sources

Molecular temperature descriptors as a novel approach for QSPR analysis of Borophene nanosheets [PDF]

PLoS One
Borophene nanosheets appear in various sizes and shapes, ranging from simple planar structures to complicated polyhedral formations. Due to their unique chemical, optical, and electrical properties, Borophene nanosheets are theoretically and practically ...
Abdul Rauf Khan, Zafar Ullah, Muhammed Imran, S. Malik, Lamis M. Alamoudi, Murat Cancan   +5 more
semanticscholar   +2 more sources

Molecular Determinants of Per- and Polyfluoroalkyl Substances Binding to Estrogen Receptors [PDF]

Toxics
Per- and polyfluoroalkyl substances (PFAS) are environmentally persistent organofluorines linked to cancer, organ dysfunction, and other health problems.
Sahith Mada, Samuel Jordan, Joshua Mathew, Coby Loveranes, James Moran, Harrish Ganesh, Sivanesan Dakshanamurthy   +6 more
doaj   +2 more sources

QSPR analysis of amino acids for the family of Gourava indices [PDF]

PLOS One
Amino acids are chemical molecules that act as the building blocks of proteins and perform critical functions in biological processes. Their two main functional groups, an amino group (-NH2) and a carboxyl group (-COOH) as well as a changeable side chain (R group) that controls the unique characteristics of each amino acid are what define them. Because
Khadija Sarwar, Salma Kanwal, Asima Razzaque   +2 more
openaire   +4 more sources

On degree-based operators and topological descriptors of molecular graphs and their applications to QSPR analysis of carbon derivatives [PDF]

Sci Rep
This work initiates a concept of reduced reverse degree based RRDM\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{
Abdul Rauf Khan, Saad Amin Bhatti, F. Tawfiq, Muhammad Kamran Siddiqui, Shahid Hussain, Mustafa Ahmed Ali   +5 more
semanticscholar   +2 more sources

DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression [PDF]

Scientific Reports
The study of thermodynamics and electronic structure of chemotherapy drug is crucial in developing effective cancer treatments. Quantitative Structure-Property Relationship (QSPR) analysis is an essential instrument in creating and enhancing ...
Fatima Saeed, Nazeran Idrees, Muhammad Imran   +2 more
doaj   +2 more sources