Results 41 to 50 of about 1,051,632 (234)
Conservatoire des Données 3D SHS [PDF]
, 2020 ” Le Conservatoire National des Données 3D SHS est un environnement de sauvegarde sécurisé pour les données 3D, soutenu par Huma-Num.. …
Consortium 3D SHS Team
core
3D-QSARpy: Combining variable selection strategies and machine learning techniques to build QSAR models [PDF]
, 2023 Quantitative Structure-Activity Relationship (QSAR) is a computer-aided technology in the field of medicinal chemistry that seeks to clarify the relationships between molecular structures and their biological activities.
Jéssika de Oliveira Viana (5960501) +2 more
core +1 more source
Indonesian Journal of Chemistry, 2020 Mutations in Plasmodium falciparum dihydrofolate reductase (PfDHFR), together with other mutations, hinder malaria elimination in Southeast Asia due to multiple drug resistance.
Radite Yogaswara +3 more
doaj +1 more source
Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
A 3D-QSAR Study of Catechol-O- [PDF]
, 2007 AIM Inhibitors of Catechol-O-methyltransferase (COMT) play an important role in the treatment of Parkinson Disease (PD). A new three-dimensional quantitative structure-activity relationship (3D QSAR) analysis was performed to correlate the molecular ...
艾纯芝, 杨凌
core
3D Consortium: Creation, scientific use and archiving of 3D data for Humanities and Social Sciences [PDF]
, 2020 "Dariah annual Event 23- 24 mai 2018. The 3D Consortium, accredited in 2014 by Huma-Num, brings together eleven partners working in the field of archaeology and cultural heritage and who already have experience of using 3D technologies and producing 3D ...
Consortium 3D SHS Team
core
GIFI-PLS: Modeling of Non-Linearities and Discontinuities in QSAR [PDF]
, 2000 This paper introduces to the QSAR community a novel method for modeling and understanding non-linear relationships between biological potency and chemical structure properties of molecules.
Lindgren, Fredrik +3 more
core +1 more source
ML Workflows for Screening Degradation‐Relevant Properties of Forever Chemicals
Advanced Science, EarlyView.The environmental persistence of per‐ and polyfluoroalkyl substances (PFAS) necessitates efficient remediation strategies. This study presents physics‐informed machine learning workflows that accurately predict critical degradation properties, including bond dissociation energies and polarizability.
Pranoy Ray +3 more
wiley +1 more source
Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia +3 more
core
Advanced Science, EarlyView.An exogenous reagent‐free dual‐substrate strategy harnesses phenol as an intrinsic electron donor to drive synchronous phenol degradation and Cr(VI) reduction over modified carbon nitride. π–π stacking and hydrogen bonding direct electron transfer to the catalyst, enriching photogenerated electrons and accelerating Cr(VI) reduction 6.4‐fold. This waste‐
Xiaoman Zhang +9 more
wiley +1 more source