Results 201 to 210 of about 11,635 (258)

QSPR Study of Ve-Degree Based End Vertice Edge Entropy Indices with Physio-Chemical Properties of Breast Cancer Drugs

Polycyclic aromatic compounds (Print), 2022
Cancer is one of the most lethal diseases in humans and other species. Breast cancer is the second most frequent cancer after skin cancer, and it develops in the breast. The treatment recommendations are variable.
Abdul Rauf, M. Naeem, Jafer Rahman, A. Saleem   +3 more
semanticscholar   +1 more source

On Topological Indices and QSPR Analysis of Drugs Used for the Treatment of Breast Cancer

Polycyclic aromatic compounds (Print), 2021
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. In this article, well-known degree
Syed Ahtsham ul Haq Bokhary, Adnan, M. K. Siddiqui, M. Cancan   +3 more
semanticscholar   +1 more source

Notes on quantitative structure‐properties relationships (QSPR) (1): A discussion on a QSPR dimensionality paradox (QSPR DP) and its quantum resolution

Journal of Computational Chemistry, 2008
AbstractClassical quantitative structure‐properties relationship (QSPR) statistical techniques unavoidably present an inherent paradoxical computational context. They rely on the definition of a Gram matrix in descriptor spaces, which is used afterwards to reduce the original dimension via several possible kinds of algebraic manipulations.
Ramon Carbó-Dorca, Ana Gallegos, Ángel J. Sánchez   +2 more
openaire   +2 more sources

New QSPRs for Liquid Heat Capacity

Molecular Informatics, 2022
AbstractQuantitative Structure‐Property Relationships (QSPRs) have found applications in many areas of chemistry and engineering as effective prediction methods. QSPRs use molecular descriptors to simplify complex molecular properties to a single value and have been used extensively for constant value properties.
Joseph Bloxham, Daniel Hill, Neil F. Giles, Thomas Allan Knotts, W. Vincent Wilding   +4 more
openaire   +2 more sources

On QSPR analysis of glaucoma drugs using machine learning with XGBoost and regression models

Comput. Biol. Medicine
Glaucoma is an irreversible, progressive, degenerative eye disorder arising because of increased intraocular pressure, resulting in eventual vision loss if untreated. The QSPR relates, mathematically, by employing various algorithms, a specified property
Lina Huang, K. Alhulwah, M. Hanif, Muhammad Kamran Siddiqui, Amber Shafiq Ikram   +4 more
semanticscholar   +1 more source

Topological Indices and QSPR Modeling of New Antiviral Drugs for Cancer Treatment

Polycyclic aromatic compounds (Print), 2022
The threat of developing a cancer therapy has been there for the past two to three decades. Almost 10 million people worldwide are affected by this illness each year.
Lei Huang, Y. Wang, K. Pattabiraman, P. Danesh, M. K. Siddiqui, M. Cancan   +5 more
semanticscholar   +1 more source

Molecular insights into anti-Alzheimer’s drugs through predictive modeling using linear regression and QSPR analysis

Modern physics letters B
The purpose of this paper is to discuss the use of topological indices (TIs) to anticipate the physical and biological aspects of innovative drugs used in the treatment of Alzheimer’s disease.
W. Ahmed, Kashif Ali, Shahid Zaman, Asma Raza   +3 more
semanticscholar   +1 more source

Machine learning assisted QSPR model for prediction of ionic liquid’s refractive index and viscosity: The effect of representations of ionic liquid and ensemble model development

Journal of Molecular Liquids, 2021
In this study, we used four ways to represent ionic liquids (ILs), namely, molecular fingerprint (MF), molecular descriptor (MD), the addition of MF (MF+MF) and the combination of MF and MD (MF_MD), to develop quantitative structure-property relationship
Ya Sun, Minchun Chen, Yongmei Zhao, Zhenfeng Zhu, Han Xing, Peng Zhang, Xiaojian Zhang, Yi Ding   +7 more
semanticscholar   +1 more source

QSPR in Oral Bioavailability: Specificity or Integrality?

Mini-Reviews in Medicinal Chemistry, 2012
During the last decade the technological advances in drug discovery changed the absorption, distribution, metabolism, excretion and toxicity (ADMET) profiles of New Chemical Entities (NCEs). Among ADMET processes, absorption plays an important role in the research and development of more effective orally administered drugs.
M Á, Cabrera-Pérez, H, Pham-The, M, Bermejo, I G, Álvarez, M G, Álvarez, T M, Garrigues   +5 more
openaire   +2 more sources

Temperature-Based Topological Indices and QSPR Analysis of COVID-19 Drugs

Polycyclic aromatic compounds (Print), 2022
COVID-19 is a disease caused by a novel coronavirus that is quickly spreading over the world. There is no specific medicine for the treatment of COVID-19, and it is being treated with existing drugs.
Neha Kansal, Pravin Garg, O. Singh
semanticscholar   +1 more source