Results 71 to 80 of about 22,128,804 (198)

Energy and Planarity in Boron‐Nitrogen Fulvene Isomers: A Quantum‐Chemical and QSPR Study

International Journal of Quantum Chemistry, Volume 126, Issue 15, August 5, 2026.
Electronic structure quantum‐chemical computations and Quantitative Structure–Property Relationships (QSPR) regression and classification models are used as complementary tools for classifying unknown boron‐nitrogen fulvene isomers with respect to energy order and planarity.
Gustavo E. Massaccesi, Pablo R. Duchowicz, Diego R. Alcoba, Ofelia B. Oña, Luis Lain, Alicia Torre, David L. Cooper, Josep M. Oliva‐Enrich   +7 more
wiley   +1 more source

Multicriteria decision making attributes and estimation of physicochemical properties of kidney cancer drugs via topological descriptors.

PLoS ONE
Based on topological descriptors, QSPR analysis is an incredibly helpful statistical method for examining many physical and chemical properties of compounds without demanding costly and time-consuming laboratory tests.
Mohamad Nazri Husin, Abdul Rauf Khan, Nadeem Ul Hassan Awan, Francis Joseph H Campena, Fairouz Tchier, Shahid Hussain   +5 more
doaj   +1 more source

Decoding Tattoo and Permanent Makeup Pigments: Linking Physicochemical Properties to Absorption, Distribution, Metabolism, and Elimination Profiles Using Quantitative Structure–Activity Relationship (QSAR)‐Based New Approach Methodologies (NAMs)

Advanced Intelligent Discovery, Volume 2, Issue 4, August 2026.
This study applies QSAR‐based new approach methodologies to 90 synthetic tattoo and permanent makeup pigments, revealing systemic links between their physicochemical properties and absorption, distribution, metabolism, and elimination profiles. The correlation‐driven analysis using SwissADME, ChemBCPP, and principal component analysis uncovers insights
Girija Bansod, Ajay Vikram Singh, Preeti Bhardwaj, Tulika Rai, Sweta Vijay Nakhale, Amruta Shelar, Rajendra Patil, Peter Laux, Andreas Luch, Christopher J. Osgood, Michael W. Stacey   +10 more
wiley   +1 more source

QSPR Analysis of Certain Graph Theocratical Matrices and Their Corresponding Energy

, 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 certain graph theocratical matrices and their corresponding energy. Our study reveals some important results
Ratnamma G. Boli, Vijay M. Gadag, Sunilkumar M. Hosamani, Bhagyashri B. Kulkarni   +3 more
core   +1 more source

Machine Learning Paradigm for Advanced Battery Electrolyte Development

Carbon Energy, Volume 8, Issue 8, August 2026.
Electrolyte materials determine ion transport kinetics within the bulk and interphases, ultimately influencing the performance of battery systems. As data‐driven paradigms increasingly reshape materials discovery, this review provides an application‐oriented exploration of the intersection between machine learning and electrolyte science. By evaluating
Chang Su, Mengfan Pei, Keyu Chen, Xigao Jian, Fangyuan Hu   +4 more
wiley   +1 more source

QSPR Treatment of Solvent Scales

, 2019
The results of the quantitative structure−property relationship (QSPR) analysis of 45 different solvent scales and 350 solvents using the CODESSA program are presented.
Sulev Sild (2155315), Mati Karelson (748846), Tarmo Tamm (2084818), Alan R. Katritzky (455231), Yilin Wang (490921)   +4 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, Volume 4, Issue 3, August 2026.
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

Exploring Graph Product Operations Through Eccentricity Connectivity Coindex: A Comprehensive QSPR Analysis of Octane Isomers

Journal of Mathematics
In this article, the first eccentricity connectivity coindex is introduced as ECI¯G=∑uv∉EGε2u+ε2v, in which εu denotes the eccentricity of the vertex u in the simple connected graph G.
Suha Wazzan, Gul Ozkan Kizilirmak
doaj   +1 more source

Reliable Apparent Permeability Prediction Through Benchmarking, Stability, Uncertainty Quantification, and Explainable Machine Learning

CPT: Pharmacometrics &Systems Pharmacology, Volume 15, Issue 8, August 2026.
ABSTRACT Apparent permeability (Papp$$ {P}_{app} $$) of a drug molecule serves as a principal indicator of drug absorption for pharmacokinetic modeling, and accurate prediction of Papp$$ {P}_{app} $$ values using machine learning would avoid time‐consuming and expensive In Vitro experiments.
Rajdeep Mondal, Rajith K. R. Rajoli, Andrew Owen, Soumitra Samanta   +3 more
wiley   +1 more source

Predicting purification process fit of monoclonal antibodies using machine learning

mAbs
In early-stage development of therapeutic monoclonal antibodies, assessment of the viability and ease of their purification typically requires extensive experimentation.
Andrew Maier, Minjeong Cha, Sean Burgess, Amy Wang, Carlos Cuellar, Soo Kim, Neeraja Sundar Rajan, Josephine Neyyan, Rituparna Sengupta, Kelly O’Connor, Nicole Ott, Ambrose Williams   +11 more
doaj   +1 more source