Results 121 to 130 of about 2,795,372 (389)
Three-Dimensional Compound Comparison Methods and Their Application in Drug Discovery
Molecules, 2015 Virtual screening has been widely used in the drug discovery process. Ligand-based virtual screening (LBVS) methods compare a library of compounds with a known active ligand.
Woong-Hee Shin +3 more
doaj +1 more source
Advanced Functional Materials, EarlyView.Fabrication of in situ polymer‐encapsulated stable perovskite patterns of arbitrary shapes and pixel arrays with a resolution of 80 nm is reported by the femtosecond (fs) laser (800 nm) super‐resolution writing technique. The two‐photon absorption‐induced laser ablation is attributed to the achieved feature sizes as small as λ/10.
Xuebing Wen +8 more
wiley +1 more source
Virtual screening for PPAR-gamma ligands using the ISOAK molecular graph kernel and gaussian processes [PDF]
, 2009 For a virtual screening study, we introduce a combination of machine learning techniques, employing a graph kernel, Gaussian process regression and clustered cross-validation.
Hansen, Katja +4 more
core +1 more source
Machine Learning Guided Design of Nerve‐On‐A‐Chip Platforms with Promoted Neurite Outgrowth
Advanced Functional Materials, EarlyView.Compared to labor‐intensive trial‐and‐error experimentation, a machine learning (ML)‐guided workflow, incorporating cell viability assays, data augmentation, ensemble modeling, and model interpretation, is developed to accelerate nerve‐on‐a‐chip optimization and uncover data‐driven design principles.
Tsai‐Chun Chung +8 more
wiley +1 more source
Advanced Functional Materials, EarlyView.AI is transforming the research paradigm of battery materials and reshaping the entire landscape of battery technology. This comprehensive review summarizes the cutting‐edge applications of AI in the advancement of battery materials, underscores the critical challenges faced in harnessing the full potential of AI, and proposes strategic guidance for ...
Qingyun Hu +5 more
wiley +1 more source
Binding-site assessment by virtual fragment screening.
PLoS ONE, 2010 The accurate prediction of protein druggability (propensity to bind high-affinity drug-like small molecules) would greatly benefit the fields of chemical genomics and drug discovery.
Niu Huang, Matthew P Jacobson
doaj +1 more source
Understanding Functional Materials at School
Advanced Functional Materials, EarlyView.This review outlines strategies for effectively teaching nanoscience in schools, focusing on challenges such as scale comprehension and curriculum integration. Emphasizing inquiry‐based learning and chemistry core concepts, it showcases hands‐on activities, digital tools, and interdisciplinary approaches.
Johannes Claußnitzer, Jürgen Paul
wiley +1 more source
Química Nova, 2011 High-throughput screening (HTS) and virtual screening (VS) are useful methods employed in drug discovery, allowing the identification of promising hits for lead optimization.
Rafaela S Ferreira +2 more
doaj +1 more source
Stochastically Generated Digital Twins of 3D Solid‐State Electrolyte Architecture
Advanced Functional Materials, EarlyView.Digital Twins of random porous tape‐cast solid‐state battery architectures across µm to mm feature sizes from FIB‐SEM to X‐Ray µCT, respectively. Abstract Solid‐state lithium batteries (SSBs) have the potential to overcome conventional Li‐ion batteries in performance and safety.
Jonathan O'Neill +3 more
wiley +1 more source
A review of deep learning methods for ligand based drug virtual screening
Fundamental ResearchDrug discovery is costly and time consuming, and modern drug discovery endeavors are progressively reliant on computational methodologies, aiming to mitigate temporal and financial expenditures associated with the process.
Hongjie Wu +6 more
doaj