Results 91 to 100 of about 380,898 (297)
Molecular similarity for machine learning in drug development : poster presentation [PDF]
, 2008 Poster presentation In pharmaceutical research and drug development, machine learning methods play an important role in virtual screening and ADME/Tox prediction.
Proschak, Ewgenij +2 more
core +1 more source
, 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.
openaire +1 more source
An All‐Optical Driven Bio‐Photovoltaic Interface for Active Control of Live Cells
Advanced Functional Materials, EarlyView.Bio‐photovoltaic Interface (BIO‐PV‐I) for live cell manipulation is presented. BIO‐PV‐I can be activated non‐invasively and remotely to control the spatial motility, adhesion, and morphology of cells adhering to it. BIO‐PV‐I uses a patterned light‐induced electric potential in iron‐doped lithium niobate crystals whose light‐driven and reversible nature,
Lisa Miccio +8 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
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
Joint Control of Radiated and Surface Waves via Space‐Time Coding Metasurfaces
Advanced Functional Materials, EarlyView.A unified space‐time coding metasurface platform enables simultaneous control of radiated and surface‐confined waves across multiple harmonics. Demonstrated functionalities include multi‐frequency beam shaping; surface‐wave excitation, and hybrid multiplexing.
Zihao Dai +6 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.
core +2 more sources
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
Selection Strategies for Flexible Pressure Sensor Electrode Materials Toward Ultrafast Response
Advanced Functional Materials, EarlyView.This study reveals, for the first time, how the electrode–organic interface governs the temporal performance of flexible pressure sensors. By pairing high‐conductivity CVD PEDOT with commonly used metal electrodes, the authors demonstrate that interfacial energy alignment dictates microsecond‐scale response, providing a straightforward design strategy ...
Jinwook Baek +11 more
wiley +1 more source
New Results on Precision Studies of Heavy Vector Boson Physics
, 2004 We present new results for two important heavy vector boson physics processes: (1), virtual corrections to hard bremsstrahlung which are relevant to precision predictions for the radiative return process in Z boson production at and beyond LEP2 energies ;
Glosser, C. +6 more
core +1 more source