Results 311 to 320 of about 388,426 (349)

Virtual Screening for Kinase Targets

Current Medicinal Chemistry, 2004
Kinases have become a major area of drug discovery and structure-based design. Hundreds of 3D structures for more than thirty different kinases are available to the public. High structural and sequence homology within the kinase gene family makes the remaining kinases ideal targets for homology modeling and virtual screening.
Ingo, Muegge, Istvan J, Enyedy
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Novel technologies for virtual screening

Drug Discovery Today, 2004
There are several methods for virtual screening of databases of small organic compounds to find tight binders to a given protein target. Recent reviews in Drug Discovery Today have concentrated on screening by docking and by pharmacophore searching. Here, we complement these reviews by focusing on virtual screening methods that are based on analyzing ...
Lengauer, T., Lemmen, C., Rarey, M., Zimmermann, M.   +3 more
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Statistical Tools for Virtual Screening

Journal of Medicinal Chemistry, 2005
In large-scale virtual screening (VS) campaigns, data are often computed for millions of compounds to identify leads, but there remains the task of prioritizing VS "hits" for experimental assays and the dilemma of assessing true/false positives. We present two statistical methods for mining large databases: (1) a general scoring metric based on the VS ...
Jennifer R, Krumrine, Andrew T, Maynard, Charles L, Lerman   +2 more
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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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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 ...
Nuno M F S A, Cerqueira, Sérgio F, Sousa, Pedro A, Fernandes, Maria João, Ramos   +3 more
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Machine Learning in Virtual Screening

Combinatorial Chemistry & High Throughput Screening, 2009
In this review, we highlight recent applications of machine learning to virtual screening, focusing on the use of supervised techniques to train statistical learning algorithms to prioritize databases of molecules as active against a particular protein target.
James L, Melville, Edmund K, Burke, Jonathan D, Hirst   +2 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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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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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 ...
Yat T, Tang, Garland R, Marshall
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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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