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Structure based virtual screening: Fast and slow
WIREs Computational Molecular Science, 2021For many decades virtual screening methods have provided a convenient and cost effective in silico solution in the early stages of drug discovery. In particular, molecular docking uses structural information to approximate protein–ligand recognition ...
Alejandro Varela-Rial +2 more
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Virtual Screening: Are We There Yet?
Mini-Reviews in Medicinal Chemistry, 2006The cost of pharmaceutical development has increased dramatically in recent years, and many assorted approaches have been developed to decrease both the time and costs associated with bringing a drug to the market. Among these methods is the use of in silico screening of compound databases for potential new lead compounds, commonly referred to as ...
Mehran Jalaie, Shanmugasundaram
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Machine‐learning scoring functions for structure‐based virtual screening
WIREs Computational Molecular Science, 2020Molecular docking predicts whether and how small molecules bind to a macromolecular target using a suitable 3D structure. Scoring functions for structure‐based virtual screening primarily aim at discovering which molecules bind to the considered target ...
Hongjian Li +3 more
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Virtual Screening of Virtual Libraries
2003Virtual screening of virtual libraries (VSVL) is a rapidly changing area of research. Great efforts are being made to produce better algorithms, selection methods and infrastructure. Yet, the number of successful examples in the literature is not impressive, although the quality of work certainly is high. Why is this?
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Virtual Screening for Kinase Targets
Current Medicinal Chemistry, 2004Kinases 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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Virtual Screening Against Obesity
Current Medicinal Chemistry, 2011The development of novel drugs against obesity is one of the top priorities of worldwide drug research. In recent years, it has been facilitated by the application of virtual screening methods. In this review, we give a short introduction into obesity-related protein targets and computer-aided drug design techniques.
P. Markt +2 more
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Novel technologies for virtual screening
Drug Discovery Today, 2004There 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 ...
Marc Zimmermann +3 more
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Combined strategies in structure-based virtual screening.
Physical Chemistry, Chemical Physics - PCCP, 2020The identification and optimization of lead compounds are inalienable components in drug design and discovery pipelines. As a powerful computational approach for the identification of hits with novel structural scaffolds, structure-based virtual ...
Zhe Wang +7 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.
Jonathan D. Hirst +2 more
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Screening for colorectal cancer: virtually there
Medical Journal of Australia, 2005A national rollout of faecal occult-blood screening, federally funded, is the best approach.
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