Results 101 to 110 of about 2,795,372 (389)

Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]

, 2011
The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong, Durrant, Jacob D, Gorfe, Alemayehu A, Li, Jikun, McCammon, J Andrew, Oldfield, Eric, Sankovsky, Anna, Zhu, Wei   +7 more
core   +2 more sources

Machine learning classification can reduce false positives in structure-based virtual screening

Proceedings of the National Academy of Sciences of the United States of America, 2020
Significance Many potential drug targets have been identified, but development of chemical probes to validate these targets has lagged behind. Computational screening holds promise for providing chemical tools to do so but has long been plagued by high ...
Yusuf Adeshina, Eric J. Deeds, John Karanicolas   +2 more
semanticscholar   +1 more source

Stratum Corneum‐Inspired Zwitterionic Hydrogels with Intrinsic Water Retention and Anti‐Freezing Properties for Intelligent Flexible Sensors

Advanced Functional Materials, EarlyView.
A novel stratum corneum‐inspired zwitterionic hydrogel is developed for intelligent, flexible sensors, featuring intrinsic water retention and anti‐freezing properties. The quasi‐gel, composed of hygroscopic polymers and bound water, maintains its softness across a wide range of humidity.
Meng Wu, Chenyu Qiao, Peng‐Fei Sui, Jing‐Li Luo, Zuoli Li, Yi Cao, Renjun Pei, Xuwen Peng, Hongbo Zeng   +8 more
wiley   +1 more source

Link Mining for Kernel-based Compound-Protein Interaction Predictions Using a Chemogenomics Approach

, 2017
Virtual screening (VS) is widely used during computational drug discovery to reduce costs. Chemogenomics-based virtual screening (CGBVS) can be used to predict new compound-protein interactions (CPIs) from known CPI network data using several methods ...
A Lavecchia, ACA Nascimento, C-C Chang, D Rogers, H Ding, L Jacob, M Bouchard, M Gonen, M Hattori, MN Drwal, S Daminelli, T Laarhoven van, T Laarhoven van, TF Smith, Y Liu, Y Yamanishi   +15 more
core   +1 more source

Exploring Electronic States and Ultrafast Electron Dynamics in AlInP Window Layers: The Role of Surface Reconstruction

Advanced Functional Materials, EarlyView.
This study examines the surface characteristics of AlInP (001), crucial for advanced solar cells and photoelectrochemical devices. Using theoretical modeling and experiments, it identifies how phosphorus‐rich and indium‐rich surfaces create mid‐gap states that pin the Fermi level and influence ultrafast electron dynamics.
Mohammad Amin Zare Pour, Sahar Shekarabi, Isaac Azahel Ruiz Alvarado, Jonathan Diederich, Yuyings Gao, Agnieszka Paszuk, Dominik C. Moritz, Wolfram Jaegermann, Dennis Friedrich, Roel van de Krol, Wolf Gero Schmidt, Thomas Hannappel   +11 more
wiley   +1 more source

Optimal decision-making in high-throughput virtual screening pipelines

Patterns, 2023
Summary: The need for efficient computational screening of molecular candidates that possess desired properties frequently arises in various scientific and engineering problems, including drug discovery and materials design.
Hyun-Myung Woo, Xiaoning Qian, Li Tan, Shantenu Jha, Francis J. Alexander, Edward R. Dougherty, Byung-Jun Yoon   +6 more
doaj  

Virtual screening web servers: designing chemical probes and drug candidates in the cyberspace

Briefings Bioinform., 2020
The interplay between life sciences and advancing technology drives a continuous cycle of chemical data growth; these data are most often stored in open or partially open databases.
Natesh Singh, L. Chaput, B. Villoutreix
semanticscholar   +1 more source

Multi‐Pathway Upconversion Emission in Symmetry‐Broken Nanocavities: Broadband Multiresonant Enhancement and Anti‐Correlated Interfacial Sensitivity

Advanced Functional Materials, EarlyView.
Symmetry‐broken plasmonic nanoantenna arrays achieve broadband multiresonant enhancement of second harmonic generation (SHG), third harmonic generation (THG), and upconversion photoluminescence (UCPL), under femtosecond laser excitation across the near‐infrared range (1000–1600 nm).
Elieser Mejia, Yuming Zhao, Meitong Nie, Benjamin Pittelkau, Aditya Garg, Junyeob Song, Wenqi Zhu, Henri Lezec, Amit Agrawal, Wei Zhou   +9 more
wiley   +1 more source

Accelerated hit identification with target evaluation, deep learning and automated labs: prospective validation in IRAK1

Journal of Cheminformatics
Background Target identification and hit identification can be transformed through the application of biomedical knowledge analysis, AI-driven virtual screening and robotic cloud lab systems.
Gintautas Kamuntavičius, Alvaro Prat, Tanya Paquet, Orestis Bastas, Hisham Abdel Aty, Qing Sun, Carsten B. Andersen, John Harman, Marc E. Siladi, Daniel R. Rines, Sarah J. L. Flatters, Roy Tal, Povilas Norvaišas   +12 more
doaj   +1 more source

Multi-dimensional Virtual Values and Second-degree Price Discrimination [PDF]

, 2015
We consider a multi-dimensional screening problem of selling a product with multiple quality levels and design virtual value functions to derive conditions that imply optimality of only selling highest quality. A challenge of designing virtual values for
Haghpanah, Nima, Hartline, Jason
core