Results 101 to 110 of about 388,426 (349)
, 2022 Virtual screening has been widely applied in early-stage drug discovery. As an alternative or complementary approach to high-throughput screening (HTS) assays with high cost and low hit rate, virtual screeningis an efficient computational method to identify drug candidates in silico from large chemical compound databases.
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Synchrotron Radiation for Quantum Technology
Advanced Functional Materials, EarlyView.Materials and interfaces underpin quantum technologies, with synchrotron and FEL methods key to understanding and optimizing them. Advances span superconducting and semiconducting qubits, 2D materials, and topological systems, where strain, defects, and interfaces govern performance.
Oliver Rader +10 more
wiley +1 more source
A Multiple Classifier System Identifies Novel Cannabinoid CB2 Receptor Ligands [PDF]
, 2019 open access articleDrugs have become an essential part of our lives due to their ability to improve people’s health and quality of life. However, for many diseases, approved drugs are not yet available or existing drugs have undesirable side effects ...
Burggraaff, Lindsey +8 more
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Micropatterned Biphasic Printed Electrodes for High‐Fidelity on‐Skin Bioelectronics
Advanced Functional Materials, EarlyView.Micropatterned biphasic printed electrodes achieve unprecedented skin conformity and low impedance by combining liquid‐metal droplets with microstructured 3D lattices. This scalable approach enables high‐fidelity detection of ECG, EMG, and EEG signals, including alpha rhythms from the forehead, with long‐term comfort and stability.
Manuel Reis Carneiro +4 more
wiley +1 more source
Prediction by Nonparametric Posterior Estimation in Virtual Screening
, 2007 The ability to rank molecules according to their effectiveness in some domain, e.g. pesticide, drug, is important owing to the cost of synthesising and testing chemical compounds.
Pasupa, Kitsuchart
core
Advanced Functional Materials, EarlyView.This study introduces a novel multi‐scale scaffold design using L‐fractals arranged in Archimedean tessellations for tissue regeneration. Despite similar porosity, tiles display vastly different tensile responses (1–100 MPa) and deformation modes. In vitro experiments with hMSCs show geometry‐dependent growth and activity. Over 55 000 tile combinations
Maria Kalogeropoulou +4 more
wiley +1 more source
Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]
, 2015 Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia +10 more
core +4 more sources
Virtual High-Throughput Ligand Screening [PDF]
, 2014 In Structural Genomics projects, virtual high-throughput ligand screening can be utilized to provide important functional details for newly determined protein structures. Using a variety of publicly available software tools, it is possible to computationally model, predict, and evaluate how different ligands interact with a given protein. At the Center
T Andrew, Binkowski +4 more
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Defects Dynamic in Photo‐Excited CeO2 and their Influence on CO2 Photoreduction
Advanced Functional Materials, EarlyView.X‐ray photoelectron spectroscopy study under light excitation is presented to track the defect dynamic (Ce4+ to Ce3+) in CeO2. Surface enhanced Raman spectroscopy confirmed the key role of Ce3+ states in controlling charge and energy transfer across the CeO2‐dye molecule interface.
Rambabu Yalavarthi +3 more
wiley +1 more source
Genetic programming in data mining for drug discovery [PDF]
, 2004 Genetic programming (GP) is used to extract from rat oral bioavailability (OB) measurements simple, interpretable and predictive QSAR models which both generalise to rats and to marketed drugs in humans. Receiver Operating Characteristics (ROC) curves
Barrett, S.J., Langdon, W.B.
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