Results 81 to 90 of about 11,635 (258)

A QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP (QSPR) EVALUATION OF CRITICAL VOLUME OF UNSATURATED HYDROCARBON ALKENES AND ALKYNES USING SIMPLE CONNECTIVITY INDICES

Reaktor, 2009
A quantitative structure-property relationships (QSPR) was used in this study to relate the critical volume (Vc) of unsaturated hydrocarbons alkenes and alkynes compounds to their molecular structures.
Oman Zuas, Dyah Styarini
doaj   +1 more source

Topological Indices of Novel Drugs Used in Autoimmune Disease Vitiligo Treatment and Its QSPR Modeling

BioMed Research International, 2022
A topological index is a real number derived from the structure of a chemical graph. It is helpful to determine the physicochemical and biological properties of a wide range of drugs, and it better reflects the theoretical properties of organic compounds.
S. Parveen, Nadeem ul Hassan Awan, Fozia Bashir Farooq, Rakotondrajao Fanja, Qurat ul Ain Anjum   +4 more
semanticscholar   +1 more source

Simplex representation of molecular structure as universal QSAR/QSPR tool.  [PDF]

, 2021
We review the development and application of the Simplex approach for the solution of various QSAR/QSPR problems. The general concept of the simplex method and its varieties are described.
Artemenko, A., Ognichenko, L., Sessions, Z. L., Muratov, E. N., Kuz’min, V., Hromov, A., Stelmakh, S., Kosinskaya, A.   +7 more
core   +1 more source

QGeoSEP: A Novel Multi‐Task Learning Framework Integrating Quantum, Geometric, and Semantic Features for Collaborative Prediction of Multiple Properties With Potential Application to Energetic Materials

Materials Genome Engineering Advances, EarlyView.
We introduce QGeoSEP, a multi‐task learning framework for accurate energetic material property prediction, with competitive performance against mainstream baselines and an accessible online tool for efficient molecular evaluation. ABSTRACT Accurate physicochemical property prediction is critical for the rational design of energetic materials (EMs), yet
Mingchi Gao, Zhijiang Yang, Tengxin Huang, Yingjun Zhang, Liangliang Wang, Junjie Ding, Mingtian Li   +6 more
wiley   +1 more source

Partial Least Square and Hierarchical Clustering in ADMET Modeling: Prediction of Blood – Brain Barrier Permeation of α-Adrenergic and Imidazoline Receptor Ligands

Journal of Pharmacy & Pharmaceutical Sciences, 2013
PURPOSE. Rate of brain penetration (logPS), brain/plasma equilibration rate (logPS-brain), and extent of blood-brain barrier permeation (logBB) of 29 α-adrenergic and imidazoline-receptors ligands were examined in Quantitative-Structure-Property ...
Katarina Nikolic, Slavica Filipic, Adam Smoliński, Roman Kaliszan, Danica Agbaba   +4 more
doaj   +1 more source

Similarity‐Driven Framework for Efficient Polymer Property Prediction Under Data Scarcity Scenarios

Journal of Polymer Science, EarlyView.
A new approach, based on structural and chemical similarities between polymers, is proposed to improve the performance of artificial neural networks in predicting the glass transition temperature under data‐scarce conditions. ABSTRACT Predicting polymer properties directly from chemical structure is essential for the rational design of advanced ...
Amaia Elizaran Mendarte, Gustavo A. Schwartz   +1 more
wiley   +1 more source

Using R topological indices for QSPR analysis of octanes

Main Group Metal Chemistry
Mathematical chemistry is the study of a chemical substance’s molecular structure as a graph and the use of computational methods and graph theory to mathematical problems. One important tool in this field that gives a network structure a numerical value
Denizler İsmail Hakkı, Çiftçi İdris
doaj   +1 more source

Porous Organic Polymers: From Molecular Design to Scalable Technologies

Small, EarlyView.
This review introduces porous organic polymers (POPs) for a wide range of applications, including energy storage, gas adsorption, catalysts, adsorbents, biomedical applications, sensors, and other exciting fields, and critically analyzes the synthesis and modification, and how structural topology influences the composites' architecture of POPs, along ...
Hossein Mashhadimoslem, Hadi Shayesteh, Simindokht Zarei‐Shokat, Rokhsareh Bakhtiari, Sheyda Abedi‐Banaei, Zahra Sheikhlouiharzand, Parnia Mohebimanesh, Seyed Mohammad Amin Ojagh, Bahareh Bakhtiari, Ali Maleki, Theo G. M. van de Ven, Sohrab Zendehboudi, Ali Elkamel   +12 more
wiley   +1 more source

Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID‐19 patients

International Journal of Quantum Chemistry, 2020
The spread of novel virus SARS‐CoV‐2, well known as COVID‐19 has become a major health issue currently which has turned up to a pandemic worldwide. The treatment recommendations are variable. Lack of appropriate medication has worsened the disease.
S. Kirmani, Parvez Ali, Faizul Azam
semanticscholar   +1 more source

QSPR Analysis of Certain Degree Based Topological Indices [PDF]

, 2017
In QSAR/QSPR study, topological indices are utilized to guess the bioactivity of chemical compounds. In this paper, we study the QSPR analysis of ten degree-based topological indices. Our study reveals some important results which help us to characterize
Sunilkumar Hosamani, Hosamani, Sunilkumar, Gavade, Sharada, Shruti Jamagoud, Perigidad, Deepa, Yallavva Maled, Sharada Gavade, Maled, Yallavva, Jamagoud, Shruti, Deepa Perigidad   +9 more
core   +2 more sources