Results 61 to 70 of about 33,351,014 (255)
dynoGP: Deep Gaussian Processes for Dynamic System Identification
International Journal of Adaptive Control and Signal Processing, EarlyView.This work introduces a novel class of deep models for system identification, dynamical deep Gaussian processes, which combine the strengths of data‐driven methods, such as those based on neural network architectures, with the ability to output a probability distribution for uncertainty representation.
Alessio Benavoli +3 more
wiley +1 more source
A hypothesis-driven virtual screening methodology for structure-based inhibitor discovery
, 2015 A hypothesis-driven virtual screening methodology for structure-based inhibitor ...
Sebastian Raschka (690948)
core +1 more source
Advanced Engineering Materials, Volume 27, Issue 6, March 2025.ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur +5 more
wiley +1 more source
Molecules, 2014 The docking methods used in structure-based virtual database screening offer the ability to quickly and cheaply estimate the affinity and binding mode of a ligand for the protein receptor of interest, such as a drug target.
Sam Z. Grinter, Xiaoqin Zou
doaj +1 more source
Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping [PDF]
, 2006 The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core
A Workflow to Accelerate Microstructure‐Sensitive Fatigue Life Predictions
Advanced Engineering Materials, EarlyView.This study introduces a workflow to accelerate predictions of microstructure‐sensitive fatigue life. Results from frameworks with varying levels of simplification are benchmarked against published reference results. The analysis reveals a trade‐off between accuracy and model complexity, offering researchers a practical guide for selecting the optimal ...
Luca Loiodice +2 more
wiley +1 more source
Emerging Topics in Structure-Based Virtual Screening
, 2013 Molecular dynamics simulations and the generation of ad hoc chemical libraries are playing an increasingly important and recognized role in structure-based virtual screening.
RASTELLI, Giulio
core +1 more source
Advanced Engineering Materials, EarlyView.A simplified thermoplastic pultrusion model is developed to predict thermal fields in glass fiber/polyethylene terephthalate (GF/PET) composites with reduced computational cost. By combining effective material homogenization, validation against literature data, and Gaussian‐process‐based optimization, the study reveals how heating limits, pulling speed,
Elder Soares +3 more
wiley +1 more source
Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening
Frontiers in Pharmacology, 2020 IDH1 mutations occur in about 20–30% of gliomas and are a promising target for the treatment of cancer. In the present study, the performance of aIDH1R132H was verified via glide-docking-based virtual screening. On the basis of the two crystal structures
Yuwei Wang +10 more
doaj +1 more source
Advanced Functional Materials, EarlyView.ABSTRACT Chitosan, a polysaccharide upcycled from biowaste, has long promised sustainable, biocompatible, and antimicrobial films and devices, an appeal reinforced by its recent regulatory recognition, with several chitosan‐based antibacterial dressings gaining clearance through the Food and Drug Administration's 510(k) pathway.
Jacopo Nicoletti +16 more
wiley +1 more source