Results 61 to 70 of about 31,763 (232)
Tulp, I.; Tamm, T.; Dobchev, D.; Martin, D.; Karelson, G.; Jänes, J.; Tämm, K.; Härk, E.; Savchenko, D.; Kreegipuu, A.; Karelson, M. QSAR for the soil adsorption coefficient Koc. Q13-26-0009. 2009. [PDF]
, 2020 This QSAR model corresponds to the QMRF Q13-26-0009 "QSAR for the soil adsorption coefficient Koc" from the JRC QSAR Model ...
core +1 more source
Topology‐Aware Deep Learning on Higher‐Order Structures for Drug Response Prediction
Advanced Science, EarlyView.We present TopDr, a topology‐aware deep learning framework that encodes both drugs and cell lines as multiscale simplicial complexes, capturing interactions at the 0‐, 1‐, and 2‐simplex levels. By jointly integrating local higher‐order neighborhoods and global topological structures, TopDr generates enriched representations for sensitivity prediction ...
Cong Shen +3 more
wiley +1 more source
QSAR Model for Predicting Antioxidan Capacity of Some Polyphenolic Antioxidants [PDF]
, 2016 Quantitative structure–activity relationship model (QSAR models) is useful method for predicting antioxidant capacity of a molecule based on some chemical-physics properties.
Milenkovic, Dejan +4 more
core
A 3-D QSAR Study of Catechol-O-Methyltransferase Inhibitors Using CoMFA and CoMSIA [PDF]
, 2008 Inhibitors of Catechol-O-Methyltransferase (COMT) play an important role in the treatment of Parkinson's Disease (PD). A new Three-Dimensional Quantitative Structure-Activity Relationship (3-D QSAR) analysis was performed oil 36 previously reported COMT ...
Ai, Chunzhi +4 more
core +1 more source
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 +10 more
wiley +1 more source
Environment InternationalPer- and polyfluorinated alkyl substances (PFAS), known for their widespread environmental presence and slow degradation, pose significant concerns. Of the approximately 10,000 known PFAS, only a few have undergone comprehensive testing, resulting in ...
Michalina Mudlaff +5 more
doaj +1 more source
Data‐Guided Photocatalysis: Supervised Machine Learning in Water Splitting and CO2 Conversion
Advanced Intelligent Discovery, EarlyView.This review highlights recent advances in supervised machine learning (ML) for photocatalysis, emphasizing methods to optimize photocatalyst properties and design materials for solar‐driven water splitting and CO2 reduction. Key applications, challenges, and future directions are discussed, offering a practical framework for integrating ML into the ...
Paul Rossener Regonia +1 more
wiley +1 more source
Jurnal Kimia Riset, 2023 Malaria is a serious caused by protozoan parasites such as Plasmodium groups and has fatal consequences for human health. The increase in the resistance of the Plasmodium parasites toward existing antimalarial drugs prompts the exploration of novel ...
Muhammad Akbar S Kurniawan +3 more
doaj +1 more source
Advanced Intelligent Discovery, EarlyView.Predictive models successfully screen nanoparticles for toxicity and cellular uptake. Yet, complex biological dynamics and sparse, nonstandardized data limit their accuracy. The field urgently needs integrated artificial intelligence/machine learning, systems biology, and open‐access data protocols to bridge the gap between materials science and safe ...
Mariya L. Ivanova +4 more
wiley +1 more source
Graph Theory-Based Sequence Descriptors as Remote Homology Predictors
Biomolecules, 2019 Alignment-free (AF) methodologies have increased in popularity in the last decades as alternative tools to alignment-based (AB) algorithms for performing comparative sequence analyses. They have been especially useful to detect remote homologs within the
Guillermin Agüero-Chapin +6 more
doaj +1 more source