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دراسة بطريقة QSPR للطاقة والسعة الحراريتين باإلضافة الى االنتروبي على األلدهيدات األروماتية باستخدام الواصفات الجزيئية وتقنية MLR

, 2022
مذكرة ماستر تخصص كيمياءIn this work, the QSPR method was applied, where we obtained mathematical models linking thermodynamic properties to thermal energy and capacity, in addition to entropy (Eth, Cv, S) using 3 blocks of molecular descriptors ...
أمنة, عيشوش, أميرة, حفري, عايدة, بوعمرة   +2 more
core  

CombinatorixPy: Advancing mixture descriptors for computational chemistry

SoftwareX
Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) is a machine learning approach to predict chemical and physical properties of pure compounds; however, it has limited application in multi-component compounds.
Rahil Ashtari Mahini, Gerardo Casanola-Martin, Stephen Szwiec, Simone A. Ludwig, Bakhtiyor Rasulev   +4 more
doaj   +1 more source

QSPR Modeling using Catalan Solvent and Solute Parameters [PDF]

, 2020
A área de correlação quantitativa entre estrutura e propriedade (QSPR) pode beneficiar-se de descritores moleculares que representam interações intermoleculares.
Taravat Ghafourian, Ali Shayanfar, Abolghasem Jouyban, Mohammad A A Fakhree   +3 more
core  

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

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.
Micheal Arockiaraj, Francis Joseph H. Campena, A. Berin Greeni, Muhammad Usman Ghani, S. Gajavalli, Fairouz Tchier, Ahmad Zubair Jan   +6 more
doaj   +1 more source

Sarveiskalvon permeabiliteetin ennustaminen QSPR-mallin avulla

, 2011
QSPR (Quantitive structure property relationship) describes relationship between descriptors and biological activity. Therefore, QSPR models are useful tools in drug discovery. The literature review summarizes existing corneal, intestinal and blood brain
Tissari, Anita
core  

New N-aryloxy-phthalimide derivatives. Synthesis, physico-chemical properties, and QSPR studies

Open Chemistry, 2010
Tudose Madalina, Badea Florin, Caproiu Miron, Beteringhe Adrian, Maganu Maria, Ionita Petre, Constantinescu Titus, Balaban Alexandru   +7 more
doaj   +1 more source

Predicting Physicochemical Properties of Antibiotic Drugs via Neighborhood Degree-Based Topological Indices and QSPR Models

Complexity
Quantitative structure–property relationship (QSPR) models generate a mathematical formalism describing the molecular structure with the help of physical and chemical properties of compounds.
Fengwei Li, Nazek Alessa, Atef F. Hashem, Muhammad Kamran Siddiqui, Mohamed Abubakar Fiidow   +4 more
doaj   +1 more source

QSPR-based calculation model for stability constants of new metal-thiosemicarbazone complexes with hybrid techniques

Tạp chí Khoa học Đại học Huế: Khoa học Tự nhiên
In the present study, we calculated the logb12 stability constant of twenty new ML2 complexes between thiosemicarbazone and metal ions based on the modelling techniques of the quantitative structure and property relationship (QSPR). The QSPR models were
Hoang Minh Nguyen, Nguyen Minh Quang
doaj   +1 more source

QSAR/QSPR and Proprietary Data [PDF]

Journal of Chemical Information and Modeling, 2006
openaire   +1 more source

Novel QSAR and QSPR descriptors?

, 2006
For the past few weeks I have been working on a review article, which will contain a section with new QSAR/QSPR descriptors published in the period 2000-now.
openaire   +1 more source