Results 81 to 90 of about 2,795,372 (389)

Merging Ligand-Based and Structure-Based Methods in Drug Discovery: An Overview of Combined Virtual Screening Approaches

Molecules, 2020
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety of computational approaches, which are generally classified as ligand-based (LB) and structure-based (SB) techniques, exploit key structural and ...
Javier Vázquez, Manel López, Enric Gibert, Enric Herrero, F. Luque   +4 more
semanticscholar   +1 more source

Combining Metal Additive Manufacturing and Casting Technology: High Performance Cooling Channels for Electric Powertrain Components

Advanced Engineering Materials, EarlyView.
When realized as inserts in high‐pressure die casting, aluminum cooling channels for electric powertrain components and similar applications typically require a stabilizing filler to survive the process. The present study investigates relinquishing this filler using additively manufactured inserts promising performance improvements.
Dirk Lehmhus, Gefei Li, Martin Czekalla, Leonardo Fernandes Gomes, Christoph Pille, Hermann Pleteit, Adrian Struss, Keno Toussaint, Andre Irretier, Münip Dalgic   +9 more
wiley   +1 more source

Transfer learning across different chemical domains: virtual screening of organic materials with deep learning models pretrained on small molecule and chemical reaction data

Journal of Cheminformatics
Machine learning is becoming a preferred method for the virtual screening of organic materials due to its cost-effectiveness over traditional computationally demanding techniques.
Chengwei Zhang, Yushuang Zhai, Ziyang Gong, Hongliang Duan, Yuan-Bin She, Yun-Fang Yang, An Su   +6 more
doaj   +1 more source

Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]

, 2011
Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo Federico, Birod, Kerstin, Geppert, Tim, Grösch, Sabine, Rupp, Matthias, Schneider, Gisbert (Prof. Dr.), Schneider, Petra, Wang, Quan   +7 more
core  

Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain [PDF]

, 2011
Background: The Elk-1 transcription factor is a member of a group of proteins called ternary complex factors, which serve as a paradigm for gene regulation in response to extracellular signals. Its deregulation has been linked to multiple human diseases
Hirst, J.D., Hussain, A., Shaw, P.E.
core   +3 more sources

Rigorous Free Energy Simulations in Virtual Screening

Journal of Chemical Information and Modeling, 2020
Virtual high throughput screening (vHTS) in drug discovery is a powerful approach to identify hits: when applied successfully, it can be much faster and cheaper than experimental high-throughput screening approaches.
Z. Cournia, Bryce K. Allen, T. Beuming, D. Pearlman, B. Radak, W. Sherman   +5 more
semanticscholar   +1 more source

A Simulative Evaluation of Triply Periodic Minimal Surface Structures in the Context of Elastocaloric Applications

Advanced Engineering Materials, EarlyView.
A simulative evaluation of triply periodic minimal surface (TPMS) structures for an elastocaloric application under compressive load is performed. For the evaluation of the structure's performance, surface/volume ratio, generated heat and invested mechanical work are taken into account and are compared to a tube as a reference specimen.
Michael Fries, Paul Motzki, Dirk Bähre, Anne Jung   +3 more
wiley   +1 more source

Identification of Plk1 type II inhibitors by structure-based virtual screening [PDF]

, 2009
Protein kinases are targets for drug development. Dysregulation of kinase activity leads to various diseases, e.g. cancer, inflammation, diabetes. Human polo-like kinase 1 (Plk1), a serine/threonine kinase, is a cancer-relevant gene and a potential drug ...
Keppner, Sarah, Proschak, Ewgenij, Schneider, Gisbert (Prof. Dr.), Spänkuch-Schmitt, Birgit   +3 more
core   +1 more source

Ultrahigh Piezoelectricity in Truss‐Based Ferroelectric Ceramics Metamaterials

Advanced Functional Materials, Volume 35, Issue 12, March 18, 2025.
By leveraging the unique combination of polarization direction and loading state, ultrahigh piezoelectricity is achieved through careful tuning of the relative density and scaling ratio in truss‐based ferroelectric metamaterials. This approach enables the simultaneous realization of extremely high piezoelectric constants and ultralow dielectric ...
Jiahao Shi, Kang Ju, Haoyu Chen, Valérie Orsat, Agus P. Sasmito, Ali Ahmadi, Abdolhamid Akbarzadeh   +6 more
wiley   +1 more source

Evaluation of high performance computing platforms for drug discovery

Journal of Computer Science and Technology, 2015
In my dissertation, we evaluate the current landscape of computation, using as a case study a high-impact problem for society as virtual screening. Virtual screening is a computational tool extensively used for drug discovery.
Guinés D. Guerrero
doaj