Results 181 to 190 of about 402,784 (308)

Deriving Quantitative Structure-Activity Relationship Models Using Genetic Programming for Drug Discovery

, 2007
Katerina Neophytou, Christos A. Nicolaou, Constantinos S. Pattichis, Christos N. Schizas   +3 more
openalex   +2 more sources

Investigation of Oxygen‐Free Wetting Behavior of Aluminum on Copper via Molecular Dynamics Simulations and Experiments

Advanced Engineering Materials, EarlyView.
The wettability of aluminum droplets (Al) on different copper substrates (Cu), where liquid Al spreads on solid Cu surfaces to form a liquid–solid interface, is studied numerically and experimentally. The experimental and numerical results show good agreement in the fast‐spreading regime.
Shan Lyu, Timon Steinhoff, Finn‐Lennard Janthur, Sarah Seffer, Jörg Hermsdorf, Christian Klose, Ludger Overmeyer, Hans‐Jürgen Maier, Nina Merkert   +8 more
wiley   +1 more source

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

Evaluating Energy Absorption Performance of Filled Lattice Structures

Advanced Engineering Materials, EarlyView.
Maximum stress must be considered to robustly evaluate energy absorber designs. This approach was applied to compare all types of absorbers in a single Ashby diagram and determine the utility of filling lattice voids with a second material. High‐performance fillers can improve the performance of lattices that are limited by buckling or catastrophic ...
Christian Bonney, William P. King, Iwona Jasiuk   +2 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

Synthesis of xanthines as adenosine antagonists, a practical quantitative structure-activity relationship application

, 1985
Harriet W. Hamilton, Daniel F. Ortwine, Donald F. Worth, Edward W. Badger, James A. Bristol, Robert F. Bruns, Stephen J. Haleen, Robert Steffen   +7 more
openalex   +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

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