Results 101 to 110 of about 25,115,513 (232)

QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool

Journal of Cheminformatics
Building reliable and robust quantitative structure–property relationship (QSPR) models is a challenging task. First, the experimental data needs to be obtained, analyzed and curated.
Helle W. van den Maagdenberg, Martin Šícho, David Alencar Araripe, Sohvi Luukkonen, Linde Schoenmaker, Michiel Jespers, Olivier J. M. Béquignon, Marina Gorostiola González, Remco L. van den Broek, Andrius Bernatavicius, J. G. Coen van Hasselt, Piet. H. van der Graaf, Gerard J. P. van Westen   +12 more
doaj   +1 more source

A practical overview of quantitative structure-activity relationship [PDF]

, 2009
Quantitative structure-activity relationship (QSAR) modeling pertains to the construction of predictive models of biological activities as a function of structural and molecular information of a compound library.
Isarankura-Na-Ayudhya, Chartchalerm, Naenna, Thanakorn, Nantasenamat, Chanin, Prachayasittikul, Virapong   +3 more
core  

Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature

Frontiers of Physics
In this article, a quantitative structure-property relationship is performed for the prediction of six physico-chemical properties of 16 alkaloid structures using three different types of degree-based topological indices.
Muhammad Waheed Rasheed, A. Mahboob, Iqra Hanif   +2 more
semanticscholar   +1 more source

Prediction of properties of boron $$\alpha$$ α -icosahedral nanosheet by bond-addictive $${\mathbb {M}}$$ M -polynomial

Scientific Reports
Nanosheets with boron elements have excellent characteristics which makes the boron polymorphs unique and super hard. A boron $$\alpha$$ α -icosahedral nanosheet in crystalline form has superconductivity and thermal electronic properties.
D. Antony Xavier, K. Julietraja, Ammar Alsinai, S. Akhila   +3 more
doaj   +1 more source

Molecular modelling and design of lubricant additives and their molecular dynamic simulations studies of Diamond-Like-Carbon (DLC) and steel surface coating

Egyptian Journal of Petroleum, 2019
Quantitative Structure–Properties Relationship (QSPR) analysis was carried out on 30 lubricant additives while molecular dynamics simulations study was also performed to determine the dynamic binding strength between the hydrogen-containing DLC (a-C: H ...
Usman Abdulfatai, Adamu Uzairu, Sani Uba, Gideon Adamu Shallangwa   +3 more
doaj   +1 more source

Exploring the properties of antituberculosis drugs through QSPR graph models and domination-based topological descriptors

Scientific Reports
Tuberculosis (TB) is a global health concern caused by the bacterium Mycobacterium tuberculosis. This infectious disease primarily affects the lungs but can also impact other organs.
Thilsath Parveen S, Balamurugan Bommahalli Jayaraman, Muhammad Kamran Siddiqui   +2 more
doaj   +1 more source

Modeling The Physicochemical Characteristics of Benzene Compounds Through the Application of Zagreb Omicron Indices

Cumhuriyet Science Journal
The examination of quantitative structure-property relationship (QSPR) paradigms uses topological indices to explain the chemical and physical properties of molecular entities. In the current study, the analysis primarily focused on the omicron degree of
İdris Çiftçi
doaj   +1 more source

Extending Graph (Discrete) Derivative Descriptors to N-Tuple Atom-Relations [PDF]

, 2015
In the present manuscript, an extension of the previously defined Graph Derivative Indices (GDIs) is discussed. To achieve this objective, the concept of a hypermatrix, conceived from the calculation of the frequencies of triple and quadruple atom ...
Artiles Martínez, Luis M., Barigye, Stephen J., Guerra de León, José O., Marrero-Ponce, Yovani, Martínez Santiago, Oscar, Martínez-López, Yoan, Millán Cabrera, Reisel, Pérez Giménez, Facundo, Torrens, Francisco   +8 more
core   +1 more source

Exploring entropy measures with topological indices on colorectal cancer drugs using curvilinear regression analysis and machine learning approaches.

PLoS ONE
A topological index is a numerical value derived from the structure of a molecule or graph that provides useful information about the molecule's physical, chemical, or biological properties. These indices are especially important in chemo-informatics and
Maria Fazal, Salma Kanwal, Muhammad Taskeen Raza, Asima Razzaque   +3 more
doaj   +1 more source

Bicubic regression analysis a novel approach for estimation of physicochemical properties of skin cancer drugs through degree based entropy

Heliyon
Skin cancer poses a significant risk to the healthcare system worldwide and is projected to increase substantially over the next two decades, particularly if not detected in its early stages.
Khalil Hadi Hakami, Abdul Rauf Khan, Iqra Zia   +2 more
doaj   +1 more source