نتایج جستجو برای: virtual screening
تعداد نتایج: 370631 فیلتر نتایج به سال:
and commentary also appear in ACP Journal Club. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . For correspondence: Dr R Iannaccone, University of Rome, Rome, Italy. [email protected] Source of funding: no external funding. Test characteristics of computed tomographic colonography (CTC) for detecting colorectal polyps...
Docking is commonly applied to drug design efforts, especially high-throughput virtual screenings of small molecules, to identify new compounds that bind to a given target. Despite great advances and successful applications in recent years, a number of issues remain unsolved. Most of the challenges and problems faced when running docking experiments are independent of the specific software used...
Introduction: The Covid-19 outbreak crisis in 2019 ushered in a new chapter in the development of virtual communication systems. Social networks can be considered one of the most successful tools in the field of information technology which always plays an important role in such situations. Availability, low cost, high reliability, popularity, and scalability are some of the key features of soc...
allopurinol, the xanthine oxidase inhibitor, is the only drug available for the treatment of gout. we examined the xanthine oxidase inhibitory activity of some commercially available flavonoids such asepigallocatechin, acacatechin, myricetin, naringenin, daidzein and glycitein by virtual screening and in-vitro studies. the interacting residues within the complex model and their contact types we...
Lindh, M. 2017. Computational Modelling in Drug Discovery. Application of StructureBased Drug Design, Conformal Prediction and Evaluation of Virtual Screening. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Pharmacy 235. 47 pp. Uppsala: Acta Universitatis Upsaliensis. ISBN 978-91-513-0049-8. Structure-based drug design and virtual screening are areas of computation...
We review the prominent technologies in virtual screening, and their applications in drug discovery.
Pharmit (http://pharmit.csb.pitt.edu) provides an online, interactive environment for the virtual screening of large compound databases using pharmacophores, molecular shape and energy minimization. Users can import, create and edit virtual screening queries in an interactive browser-based interface. Queries are specified in terms of a pharmacophore, a spatial arrangement of the essential featu...
Current systems for similarity-based virtual screening use similarity measures in which all the fragments in a fingerprint contribute equally to the calculation of structural similarity. This paper discusses the weighting of fragments on the basis of their frequencies of occurrence in molecules. Extensive experiments with sets of active molecules from the MDL Drug Data Report and the World of M...
UNLABELLED BACKGROUND Ligand-based virtual screening using molecular shape is an important tool for researchers who wish to find novel chemical scaffolds in compound libraries. The Ultrafast Shape Recognition (USR) algorithm is capable of screening millions of compounds and is therefore suitable for usage in a web service. The algorithm however is agnostic of atom types and cannot discrimina...
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