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Pharmacophore-Based Virtual Screening
2010This 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
2009During 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 +3 more
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Machine Learning in Virtual Screening
Combinatorial Chemistry & High Throughput Screening, 2009In 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 +2 more
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Synergies of Virtual Screening Approaches
Mini-Reviews in Medicinal Chemistry, 2008Virtual 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, 2008Ligand 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
2011The 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
2013Virtual 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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Synthon-based ligand discovery in virtual libraries of over 11 billion compounds
Nature, 2021Arman A Sadybekov +2 more
exaly