Results 81 to 90 of about 380,898 (297)
Virtual screening of chemical libraries [PDF]
Nature, 2004 Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening.
openaire +2 more sources
Virtual Screening Against α-Cobratoxin [PDF]
SLAS Discovery, 2009 alpha-Cobratoxin (Cbtx), the neurotoxin isolated from the venom of the Thai cobra Naja kaouthia , causes paralysis by preventing acetylcholine (ACh) binding to nicotinic acetylcholine receptors (nAChRs). In the current study, the region of the Cbtx molecule that is directly involved in binding to nAChRs is used as the target for anticobratoxin drug ...
Maleeruk, Utsintong +4 more
openaire +2 more sources
Advanced Engineering Materials, EarlyView.This article presents a solver‐agnostic domain‐specific language (DSL) for computational structural mechanics that strengthens interoperability in virtual product development. Using a hierarchical data model, the DSL enables seamless exchange between diverse simulation tools and numerical methods.
Martin Rädel +3 more
wiley +1 more source
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
Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements [PDF]
, 2008 We present a new strategy for protein side-chain placement that uses flat-bottom potentials for rotamer scoring. The extent of the flat bottom depends on the coarseness of the rotamer library and is optimized for libraries ranging from diversities of 0.2
Goddard, William A., III +1 more
core +2 more sources
Advanced Engineering Materials, EarlyView.In this experimental study, the mechanical properties of additively manufactured Ti‐6Al‐4V lattice structures of different geometries are characterized using compression, four point bending and fatigue testing. While TPMS designs show superior fatigue resistance, SplitP and Honeycomb lattice structures combine high stiffness and strength. The resulting
Klaus Burkart +3 more
wiley +1 more source
BMC Bioinformatics, 2020 Background Despite continued efforts using chemical similarity methods in virtual screening, currently developed approaches suffer from time-consuming multistep procedures and low success rates.
Prasannavenkatesh Durai +3 more
doaj +1 more source
Phase Field Failure Modeling: Brittle‐Ductile Dual‐Phase Microstructures under Compressive Loading
Advanced Engineering Materials, EarlyView.The approach by Amor and the approach by Miehe and Zhang for asymmetric damage behavior in the phase field method for fracture are compared regarding their fitness for microcrack‐based failure modeling. The comparison is performed for the case of a dual‐phase microstructure with a brittle and a ductile constituent.
Jakob Huber, Jan Torgersen, Ewald Werner
wiley +1 more source
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
A Topology Optimization Framework for the Inverse Design of Nonlinear Mechanical Metamaterials
Advanced Engineering Materials, EarlyView.This work uses topology optimization to design unit cells for mechanical metamaterials with a prescribed nonlinear stress–strain response. The framework adds contact and postbuckling modeling to synthesize microstructures for three highly nonlinear responses, including pseudoductile behavior, monostable with snap‐through buckling, and bistable ...
Charlie Aveline +2 more
wiley +1 more source