Results 111 to 120 of about 2,795,372 (389)
Evaluation of a novel virtual screening strategy using receptor decoy binding sites [PDF]
, 2016 Virtual screening is used in biomedical research to predict the binding affinity of a large set of small organic molecules to protein receptor targets.
Kukol, A. +3 more
core +2 more sources
Advanced Functional Materials, EarlyView.This study presents a novel donor‐bridge‐acceptor‐bridge‐donor (D‐B‐A‐B‐D) molecular system, which shows near‐unity intramolecular excitation energy transfer (IET) from two identical energy donors to a coplanar acceptor. It enables a four‐level energy system for efficient lasing at the acceptor emission band in a microspherical cavity with a low lasing
Vishal Kumar +6 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
Machine Learning‐Enabled Polymer Discovery for Enhanced Pulmonary siRNA Delivery
Advanced Functional Materials, EarlyView.This study provides an efficient approach to train a machine learning model by merging heterogeneous literature data to predict suitable polymers for siRNA delivery. Without the need for extensive laboratory synthesis, the machine learning enabled a virtual screening and successfully predicted a polymer that is validated for effective gene silencing in
Felix Sieber‐Schäfer +10 more
wiley +1 more source
BioTech, 2020 Dengue fever, which is a disease caused by the dengue virus (DENV), is a major unsolved issue in many tropical and sub-tropical regions of the world.
S. Tanbin +2 more
semanticscholar +1 more source
A statistical framework to evaluate virtual screening [PDF]
BMC Bioinformatics, 2009 Receiver operating characteristic (ROC) curve is widely used to evaluate virtual screening (VS) studies. However, the method fails to address the "early recognition" problem specific to VS. Although many other metrics, such as RIE, BEDROC, and pROC that emphasize "early recognition" have been proposed, there are no rigorous statistical guidelines for ...
Kirk E. Hevener +5 more
openaire +4 more sources
Advanced Functional Materials, EarlyView.An environmentally friendly transfer printing method of nm‐thick giant magnetoresistive (GMR) sensors is demonstrated. This method, relying on water and biocompatible polyvinyl alcohol (PVA) polymer without the need of complex treatments, allows transferring thin films to a wide range of biological, organic, and inorganic substrates.
Olha Bezsmertna +7 more
wiley +1 more source
The pharmacophore kernel for virtual screening with support vector machines
, 2006 We introduce a family of positive definite kernels specifically optimized for the manipulation of 3D structures of molecules with kernel methods. The kernels are based on the comparison of the three-points pharmacophores present in the 3D structures of ...
Mahé, Pierre +3 more
core +4 more sources
Making virtual screening a reality [PDF]
Proceedings of the National Academy of Sciences, 2003 The discovery of new bioactive compounds for specific biomolecular targets represents a significant hurdle in the early stages of drug discovery. Advances in automation and bioanalytical methods have provided high-throughput screening (HTS) techniques that can perform individual biochemical assays on as many as a million compounds or more.
openaire +3 more sources
Advanced Functional Materials, EarlyView.Silicon anodes in sulfide‐based all‐solid‐state batteries suffer from interfacial instability caused by volumetric fluctuations and contact degradation, restricting their practical implementation despite high capacity. This study presents design strategies that leverage controlled active material expansion and an elastic recoverable anolyte to form an ...
Youngjin Song +7 more
wiley +1 more source