Results 41 to 50 of about 75,103 (257)

Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals [PDF]

, 2010
Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental rate constants for atmospheric reactions with
Kaya Forest, Sierra Rayne
core   +2 more sources

New QSAR Models to Predict Human Transthyretin Disruption by Per- and Polyfluoroalkyl Substances (PFAS): Development and Application

Toxics
Per- and polyfluoroalkyl substances (PFAS) are of concern because of their potential thyroid hormone system disruption by binding to human transthyretin (hTTR). However, the amount of experimental data is scarce.
Marco Evangelista, Nicola Chirico, Ester Papa   +2 more
doaj   +1 more source

6D-QSAR for predicting biological activity of human aldose reductase inhibitors using quasar receptor surface modeling

BMC Chemistry, 2023
The application of QSAR analysis dates back a half-century ago and is currently continuously employed in any rational drug design. The multi-dimensional QSAR modeling can be a promising tool for researchers to develop reliable predictive QSAR models for ...
Babak Sokouti, Maryam Hamzeh-Mivehroud
doaj   +1 more source

First‐Principles Structure–Activity Relationship Insights Into Phenolic Scaffolds: QSAR Modeling and Drug‐Likeness Screening

Advanced Theory and Simulations, EarlyView.
Integrated machine learning framework for phenolic derivatives: classification (toxicity) and regression (logP) models identify top drug‐like compounds. Random Forest outperformed for toxicity, while Linear Regression best predicted logP. A weighted scoring approach prioritized five safe, lipophilicity‐optimized candidates, supporting rational ...
Houria Nacer, Sridhar Priyankha, Gopal Hema, Anouar Zerouali, Hamza Haddag, Muneerah Mogren Al Mogren, Muthuramalingam Prakash, Majdi Hochlaf   +7 more
wiley   +1 more source

Learned Conformational Space and Pharmacophore Into Molecular Foundational Model

Advanced Science, EarlyView.
The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang, Yifan Wu, Hao Luo, Minglong Liang, Yihang Zhou, Cheng Chen, Chris Liu, Jun Zhang, Yang Zhang   +8 more
wiley   +1 more source

Virtual docking screening and QSAR studies to explore AKT and mTOR inhibitors acting on PI3K in cancers

Contemporary Oncology, 2020
The phosphoinositide 3-kinase (PI3K) pathway is an important regulator of cell proliferation and metabolism. PI3K activation initiates a signal transduction cascade, of which the major effectors are the kinases AKT and mTOR.
Ilham Kandoussi, Oussama Benherrif, Wiame Lakhlili, Jamal Taoufik, Azeddine Ibrahimi   +4 more
doaj   +1 more source

QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

Journal of Cheminformatics, 2021
Quantitative structure activity relationships (QSAR) modelling is a well-known computational tool, often used in a wide variety of applications. Yet one of the major drawbacks of conventional QSAR modelling is that models are set up based on a limited ...
Amit Kumar Halder, M. Natália Dias Soeiro Cordeiro   +1 more
doaj   +1 more source

Unsupervised Hierarchical Symbolic Regression for Interpretable Property Modeling in Complex Multi‐Variable Systems

Advanced Science, EarlyView.
UHSR translates complex chemical behavior into clear and explainable equations. Applied to thin‐layer chromatography, it automatically uncovers the mathematical rules linking a molecule's structure to its polarity. This approach matches the accuracy of advanced AI while providing interpretable results, earning greater trust from chemists. The method is
Siyu Lou, Chengchun Liu, Dongxiao Zhang, Yuntian Chen, Fanyang Mo   +4 more
wiley   +1 more source

Spatial Quantile Regression In Analysis Of Healthy Life Years In The European Union Countries [PDF]

, 2016
The paper investigates the impact of the selected factors on the healthy life years of men and women in the EU countries. The multiple quantile spatial autoregression models are used in order to account for substantial differences in the healthy life ...
Orwat-Acedańska, Agnieszka, Trzpiot, Grażyna   +1 more
core   +2 more sources

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, EarlyView.
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