Comparative Structure Based Virtual Screening Utilizing Optimized AlphaFold Model Identifies Selective HDAC11 Inhibitor [PDF]
HDAC11 is a class IV histone deacylase with no crystal structure reported so far. The catalytic domain of HDAC11 shares low sequence identity with other HDAC isoforms which makes the conventional homology modeling less reliable.
Fady, Baselious +5 more
core +2 more sources
Structure-based virtual screening to identify novel carnitine acetyltransferase activators
, 2020 Carnitine acetyltransferase (CAT) is an attractive therapeutic target against fibrosis. We have identified few CAT activators through structure-based virtual screening followed by molecular dynamics simulations for assessment of the binding mode.
Arduini A +5 more
core +1 more source
EasyVS: a user friendly web based tool for molecule library selection and structure-based virtual screening [PDF]
, 2019 Summary: EasyVS is a web-based platform built to simplify molecule library selection and virtual screening. With an intuitive interface, the tool allows users to go from selecting a protein target with a known structure and tailoring a purchasable ...
core +2 more sources
Advances in Sustainable and Wearable Textile Based Soft Robotics
Advanced Functional Materials, EarlyView.This Review examines advances in wearable textile‐based soft robotics, focusing on sustainable materials, integrated sensing, and scalable actuation. It discusses manufacturing and system integration across healthcare, assistive robotics, prosthetics, and human–machine interfaces, and highlights key challenges in circular design, including life‐cycle ...
Zahir Abbas +6 more
wiley +1 more source
Combining ligand-based and structure-based drug design in the virtual screening arena
, 2007 The aim of virtual high-throughput screening is the identification of biologically relevant molecules among either tangible or virtual (large) collections of compounds. Likewise, high-throughput screening (HTS) and high-throughput virtual screening (HTVS)
MORO, STEFANO +2 more
core +1 more source
Advanced Functional Materials, EarlyView.A defect‐engineered Ag/Gd2O3:Nb2O5/Pt rare earth composite oxide memristor enables stable multilevel reservoir states through pulse driven conductance modulation. Experimentally measured device responses are incorporated into a device aware reservoir computing framework for CIFAR‐100 image classification, highlighting the potential of rare earth ...
Hammad Ghazanfar +9 more
wiley +1 more source
Defect‐Mediated Inelastic Light Scattering by Infrared Phonons in Hexagonal Boron Nitride
Advanced Functional Materials, EarlyView.Optically active defects in hexagonal boron nitride enable inelastic stimulated light scattering mediated by infrared‐active phonons, relaxing conventional Raman selection rules. Defect engineering enhances the Stokes‐conversion process and activates both TO‐ and LO‐phonon scattering channels.
Prabhdeep Singh +4 more
wiley +1 more source
Improved method of structure-based virtual screening based on ensemble learning
, 2020 Virtual screening has become a successful alternative and complementary technique to experimental high-throughput screening technologies for drug design.
Liu, WeiChao +7 more
core +1 more source
Role of Structural Disorder on Phonon Transport and Thermal Conductivity in Li6PS5Br
Advanced Functional Materials, EarlyView.Solid electrolytes are fast ion and slow heat conductors. Although both transport properties are governed by lattice dynamics and atomic structure, their interplay remains poorly understood. Here, we study this interrelation in anion‐ordered and disordered Li6PS5Br.
Lukas Ketter +4 more
wiley +1 more source
Ligand-Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
The Scientific World Journal, 2012 Many of the similarity-based virtual screening approaches assume that molecular fragments that are not related to the biological activity carry the same weight as the important ones.
Ali Ahmed, Ammar Abdo, Naomie Salim
doaj +1 more source