Results 161 to 170 of about 400,566 (302)

Quantitative Structure-Activity Relationship Modeling and Molecular Docking Studies of TgCDPK1 Inhibitors in Toxoplasma gondii. [PDF]

Microbiologyopen
Lesani S, Tavalla M, Eslami G, Boozhmehrani MJ.   +3 more
europepmc   +1 more source

Leveraging Cell Painting Images to Expand the Applicability Domain and Actively Improve Deep Learning Quantitative Structure-Activity Relationship Models. [PDF]

Chem Res Toxicol, 2023
Herman D, Kańduła MM, Freitas LGA, van Dongen C, Le Van T, Mesens N, Jaensch S, Gustin E, Micholt L, Lardeau CH, Varsakelis C, Reumers J, Zoffmann S, Will Y, Peeters PJ, Ceulemans H.   +15 more
europepmc   +1 more source

Towards Defect Phase Diagrams: From Research Data Management to Automated Workflows

Advanced Engineering Materials, EarlyView.
A research data management infrastructure is presented for the systematic integration of heterogeneous experimental and simulation data required for defect phase diagrams. The approach combines openBIS with a companion application for large‐object storage, automated metadata extraction, provenance tracking and federated data access, thereby supporting ...
Khalil Rejiba, Sang‐Hyeok Lee, Christina Gasper, Martina Freund, Sandra Korte‐Kerzel, Ulrich Kerzel   +5 more
wiley   +1 more source

Virtual docking screening and quantitative structure-activity relationship studies to explore AKT and PI3K inhibitors acting on mTOR in cancers by theoretical biology and medical modeling. [PDF]

Contemp Oncol (Pozn), 2023
Kandoussi I, Abbou H, Haddoumi GE, Mansouri M, Belyamani L, Ibrahimi A.   +5 more
europepmc   +1 more source

Incorporation of Selenium into Sol–Gel‐Derived Bioactive Glass: Influence on Glass Structure, Bioactivity, and its Selective Cytotoxicity

Advanced Engineering Materials, EarlyView.
Selenium was incorporated into a sol–gel‐derived bioactive glass to enable sustained therapeutic ion release. The selenium‐containing glass preserved bioactivity while selectively inducing cytotoxicity in osteosarcoma cells and maintaining osteoblastic viability.
Breno Rocha Barrioni, Thalita Marcolan Valverde, Talita Martins, Guilherme Mattos Jardim Costa, Alfredo Miranda de Goes, Marcello Rosa Dumont, Eduardo Henrique Martins Nunes, Marivalda de Magalhães Pereira   +7 more
wiley   +1 more source

Interpretable Quantitative Structure-Activity Relationship (QSAR) for identification of potent antifungal activity agents towards Candida albicans ATCC 2091. [PDF]

Mol Divers
Zapadka M, Łączkowski KZ, Budzyńska A, Maciejewski M, Dekowski P, Kupcewicz B.   +5 more
europepmc   +1 more source

Mechanistic Studies on Aluminum-Catalyzed Ring-Opening Alternating Copolymerization of Maleic Anhydride with Epoxides: Ligand Effects and Quantitative Structure-Activity Relationship Model. [PDF]

Molecules, 2023
Xu X, Li H, Mehmood A, Chi K, Shi D, Wang Z, Wang B, Li Y, Luo Y.   +8 more
europepmc   +1 more source

Quantitative Structure-Activity Relationship

Japanese Journal of Pesticide Science, 2013
openaire   +2 more sources

Additive Manufacturing of Continuous Fibre Reinforced Composites: Process, Characterisation, Modelling, and Sustainability

Advanced Engineering Materials, EarlyView.
Additive manufacturing provides precise control over the placement of continuous fibres within polymer matrices, enabling customised mechanical performance in composite components. This article explores processing strategies, mechanical testing, and modelling approaches for additive manufactured continuous fibre‐reinforced composites.
Cherian Thomas, Amir Hosein Sakhaei
wiley   +1 more source

Quantitative structure activity relationship (QSAR) modeling for adsorption of organic compounds by activated carbon based on Freundlich adsorption isotherm. [PDF]

PLoS One
Ding S, Yang Y, Tan T, Wei Q, Shen Z, Liu Q, Song X, Wang Y, Nzila C, Chow CWK.   +9 more
europepmc   +1 more source