Results 31 to 40 of about 329 (132)

Block relevance (BR) analysis and polarity descriptors in property-based drug design

ADMET and DMPK, 2018
Block Relevance (BR) analysis is a tool to interpret QSPR/PLS models which can provide the information content of any physicochemical determinant used in property-based drug discovery; its application for the characterization of experimental polarity ...
Giuseppe Ermondi, Giulia Caron
doaj   +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

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

Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through QSPR analysis

Scientific Reports
Quantitative structure-property relationship (QSPR) modeling has emerged as a pivotal tool in the field of medicinal chemistry and drug design, offering a predictive framework for understanding the correlation between chemical structure and ...
Micheal Arockiaraj, J. J. Jeni Godlin, S. Radha, Tariq Aziz, Mitub Al-harbi   +4 more
doaj   +1 more source

Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment

Heliyon
Schizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance.
Muneeba Mansha, Sarfraz Ahmad, Zahid Raza   +2 more
doaj   +1 more source

QSPR analysis of air-to-blood distribution of volatile organic compounds

Ecotoxicology and Environmental Safety, 2008
Quantitative structure property relationship (QSPR) models for the prediction of human blood:air partition coefficient (log K(blood)) of volatile organic compounds (VOCs) has been developed based on the linear heuristic method (HM) and non-linear radial basis function neural networks (RBFNNs).
F, Luan, H T, Liu, W P, Ma, B T, Fan
openaire   +2 more sources

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

Leap Zagreb indices of certain chemical structures: a topological analysis

Main Group Metal Chemistry
Topological indices serve as important molecular descriptors in quantitative structure–property relationship (QSPR) and quantitative structure–activity relationship (QSAR) studies.
Rehman Masood Ur, Cai Gaixiang, Iqbal Javaria, Salman Muhammad   +3 more
doaj   +1 more source

QSPR-driven prediction of analyte permeability for advancing CP-MIMS applications

Green Analytical Chemistry
Condensed Phase-Membrane Introduction Mass Spectrometry (CP-MIMS) is a sustainable and highly versatile approach within the framework of Direct Mass Spectrometry techniques, which enables real-time determination of target analytes by integrating sampling,
Enmanuel Cruz Muñoz, Veronica Termopoli, Davide Ballabio, Marco Orlandi, Viviana Consonni   +4 more
doaj   +1 more source

QSPR analysis of amino acids for the family of Gourava indices

PLOS One
Amino acids are chemical molecules that act as the building blocks of proteins and perform critical functions in biological processes. Their two main functional groups, an amino group (-NH2) and a carboxyl group (-COOH) as well as a changeable side chain (R group) that controls the unique characteristics of each amino acid are what define them. Because
Khadija Sarwar, Salma Kanwal, Asima Razzaque   +2 more
openaire   +3 more sources