Results 91 to 100 of about 2,795,372 (389)

Validation of Deep Learning-Based DFCNN in Extremely Large-Scale Virtual Screening and Application in Trypsin I Protease Inhibitor Discovery

Frontiers in Molecular Biosciences, 2022
Computational methods with affordable computational resources are highly desirable for identifying active drug leads from millions of compounds. This requires a model that is both highly efficient and relatively accurate, which cannot be achieved by most
Haiping Zhang, Xiao Lin, Yanjie Wei, Huiling Zhang, Linbu Liao, Hao Wu, Yi Pan, Xuli Wu   +7 more
doaj   +1 more source

Evaluation of a Bayesian inference network for ligand-based virtual screening [PDF]

, 2009
Background Bayesian inference networks enable the computation of the probability that an event will occur. They have been used previously to rank textual documents in order of decreasing relevance to a user-defined query. Here, we modify the approach to
A Abdo, A Bender, AG Maldonado, AN Jain, AR Leach, AR Leach, Beining Chen, Christoph Mueller, CX Zhai, D Metzler, EJ Gardiner, EM Voorhees, G Salton, GW Bemis, H Eckert, H Turtle, J Bajorath, J Hert, J Hert, J-F Truchon, JA Grant, JD Holliday, JP Callan, JP Callan, JR Fischer, K Spärck Jones, K Spärck Jones, N Nikolova, P Prathipati, P Willett, P Willett, P Willett, P Willett, P Willett, Peter Willett, RC Glen, RD Brown, RP Sheridan, RP Sheridan, S Siegel, SJ Edgar, T Lengauer, T Strohman, TI Oprea, WR Greiff, X Chen   +45 more
core   +3 more sources

Application of MM-PBSA Methods in Virtual Screening

Molecules, 2020
Computer-aided drug design techniques are today largely applied in medicinal chemistry. In particular, receptor-based virtual screening (VS) studies, in which molecular docking represents the gold standard in silico approach, constitute a powerful ...
G. Poli, C. Granchi, F. Rizzolio, T. Tuccinardi   +3 more
semanticscholar   +1 more source

Performance Studies on Distributed Virtual Screening [PDF]

BioMed Research International, 2014
Virtual high-throughput screening (vHTS) is an invaluable method in modern drug discovery. It permits screening large datasets or databases of chemical structures for those structures binding possibly to a drug target. Virtual screening is typically performed by docking code, which often runs sequentially.
Jens Krüger, Richard Grunzke, Sonja Herres-Pawlis, Alexander Hoffmann, Luis de la Garza, Oliver Kohlbacher, Wolfgang E. Nagel, Sandra Gesing   +7 more
openaire   +5 more sources

Wearable Haptic Feedback Interfaces for Augmenting Human Touch

Advanced Functional Materials, EarlyView.
The wearable haptic feedback interfaces enhance user experience in gaming, social media, biomedical instrumentation, and robotics by generating tactile sensations. This review discusses and categorizes current haptic feedback interfaces into force, thermal, and electrotactile stimulation‐based haptic feedback interfaces, elucidating their current ...
Shubham Patel, Zhoulyu Rao, Maggie Yang, Cunjiang Yu   +3 more
wiley   +1 more source

Quantum Hair on Black Holes [PDF]

, 1992
A black hole may carry quantum numbers that are {\it not} associated with massless gauge fields, contrary to the spirit of the ``no-hair'' theorems. We describe in detail two different types of black hole hair that decay exponentially at long range.
't Hooft, 't Hooft, 't Hooft, Adler, Aharonov, Alford, Alford, Allen, Bais, Bekenstein, Bekenstein, Bekenstein, Bogomol'nyi, Bowick, Brandt, Bucher, Callan, Campbell, Campbell, Cho, Coleman, Coleman, Coleman, Coleman, Coleman, Dowker, Frank Wilczek, Garfinkle, Gibbons, Gibbons, Gibbons, Gibbons, Gibbons, Giddings, Green, Gross, Gupta, Hawking, Hawking, Hawking, Hawking, Hawking, Hawking, Hawking, Holzhey, John Preskill, Krauss, Lee, Lee, Lee, March-Russell, Newmann, Polyakov, Preskill, Preskill, Preskill, Price, Price, Rohm, Rubakov, Shapere, Sidney Coleman, Srednicki, Teitelboim, Vilenkin, Wald, Weinberg, Witten   +67 more
core   +4 more sources

High-throughput virtual screening for organic electronics: a comparative study of alternative strategies

Journal of Materials Chemistry C, 2021
We present a review of the field of high-throughput virtual screening for organic electronics materials focusing on the sequence of methodological choices that determine each virtual screening protocol.
Ömer H. Omar, M. Del Cueto, Tahereh Nematiaram, A. Troisi   +3 more
semanticscholar   +1 more source

Refinement and Rescoring of Virtual Screening Results [PDF]

Frontiers in Chemistry, 2019
High-throughput docking is an established computational screening approach in drug design. This methodology enables a rapid identification of biologically active hit compounds, providing an efficient and cost-effective complement or alternative to experimental high-throughput screenings.
Rastelli G., Pinzi L.
openaire   +5 more sources

Off‐Stoichiometry Engineering of the Electrical and Optical Properties of SrNbO3 Using Oxide Molecular Beam Epitaxy

Advanced Functional Materials, EarlyView.
The plasma edge of transparent conducting oxide SrNbO3 shifts from ∼2 eV in the visible range to 1.37 eV in the near‐infrared region by off‐stoichiometry using the vacancy sites as quasi‐substitutional virtual elements. This work advances the stoichiometry engineering of perovskite oxides using oxide molecular beam epitaxy, allowing synthesis beyond ...
Jasnamol Palakkal, Alexey Arzumanov, Ruiwen Xie, Zhiyuan Li, Niloofar Hadaeghi, Thomas Wagner, Tianshu Jiang, Yating Ruan, Gennady Cherkashinin, Leopoldo Molina Luna, Hongbin Zhang, Lambert Alff   +11 more
wiley   +1 more source

Teaching an Old Dog New Tricks: Strategies That Improve Early Recognition in Similarity-Based Virtual Screening

Frontiers in Chemistry, 2019
High throughput screening (HTS) is an important component of lead discovery, with virtual screening playing an increasingly important role. Both methods typically suffer from lack of sensitivity and specificity against their true biological targets. With
Ruifeng Liu, Ruifeng Liu, Mohamed Diwan M. AbdulHameed, Mohamed Diwan M. AbdulHameed, Anders Wallqvist   +4 more
doaj   +1 more source