Results 351 to 360 of about 2,795,372 (389)

Virtual Screening

2007
In addition to high-throughput screening (HTS), virtual screening (VS) protocols form the most commonly applied lead discovery technologies employed today. While the two techniques have somewhat different philosophical origins, they contain many synergies that can potentially enhance the lead discovery process.
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Virtual Screening of Compound Libraries

2009
During the last decade, Virtual Screening (VS) has definitively established itself as an important part of the drug discovery and development process. VS involves the selection of likely drug candidates from large libraries of chemical structures by using computational methodologies, but the generic definition of VS encompasses many different ...
Pedro A. Fernandes, Nuno M. F. S. A. Cerqueira, Maria J. Ramos, Sérgio F. Sousa   +3 more
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Synergies of Virtual Screening Approaches

Mini-Reviews in Medicinal Chemistry, 2008
Virtual screening is a knowledge driven approach. Therefore, synergies between different virtual screening methods using information about the drug target as well as about known ligands in combination promise the best results. Finding novel active scaffolds is often a more important success criterion than hit rates of virtual screens.
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Virtual Screening for Lead Discovery

2011
The identification of small drug-like compounds that selectively inhibit the function of biological targets has historically been a major focus in the pharmaceutical industry, and in recent years, has generated much interest in academia as well. Drug-like compounds are valuable as chemical genetics tools to probe biological pathways in a reversible ...
Garland R. Marshall, Yat T. Tang
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Community benchmarks for virtual screening

Journal of Computer-Aided Molecular Design, 2008
Ligand enrichment among top-ranking hits is a key metric of virtual screening. To avoid bias, decoys should resemble ligands physically, so that enrichment is not attributable to simple differences of gross features. We therefore created a directory of useful decoys (DUD) by selecting decoys that resembled annotated ligands physically but not ...
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Structure-Based Virtual Screening

2017
Structure-based virtual screening (SBVS) is a computational approach used in the early-stage drug discovery campaign to search a chemical compound library for novel bioactive molecules against a certain drug target. It utilizes the three-dimensional (3D) structure of the biological target, obtained from X-ray, NMR, or computational modeling, to dock a ...
Qingliang Li, Salim Shah
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Virtual screening: an endless staircase? [PDF]

Nature Reviews Drug Discovery, 2010
Computational chemistry--in particular, virtual screening--can provide valuable contributions in hit- and lead-compound discovery. Numerous software tools have been developed for this purpose. However, despite the applicability of virtual screening technology being well established, it seems that there are relatively few examples of drug discovery ...
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Virtual Screening in Drug Design

2013
Virtual screening has become a standard tool in drug discovery to identify novel lead compounds that target a biomolecule of interest. I present several concepts in ligand-based and structure-based virtual screening and discuss some of the current shortcomings and new developments.
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Pharmacophore-Based Virtual Screening

2010
This chapter is a review of the most recent developments in the field of pharmacophore modeling, covering both methodology and application. Pharmacophore-based virtual screening is nowadays a mature technology, very well accepted in the medicinal chemistry laboratory. Nevertheless, like any empirical approach, it has specific limitations and efforts to
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Pharmacophore-Based Virtual Screening

Current Medicinal Chemistry, 2008
Virtual screening (VS) is an important component of cheminformatics and molecular modeling. An abundance of structural information, indicated by both the ever-increasing availability of 3-dimensional (3D) protein structures and the readiness of free conformational databases of commercially available compounds, such as ZINC, supplies a broad platform ...
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