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Titlebook: Virtual Screening: An Alternative or Complement to High Throughput Screening?; Proceedings of the W Gerhard Klebe Conference proceedings 20

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书目名称Virtual Screening: An Alternative or Complement to High Throughput Screening?
副标题Proceedings of the W
编辑Gerhard Klebe
视频video
图书封面Titlebook: Virtual Screening: An Alternative or Complement to High Throughput Screening?; Proceedings of the W Gerhard Klebe Conference proceedings 20
描述In the next couple of years the human genome will be fullysequenced. This will provide us with the sequence and overall functionof all human genes as well as the complete genome for manymicro-organisms. Subsequently it is hoped, by means of powerfulbioinformatic tools, to determine the gene variants that contribute tovarious multifactorial diseases and genes that exist in certaininfectious agents but not humans. As a consequence, this will allow usto define the most appropriate levels for drug intervention. It can beexpected that the number of potential drug targets will increase,possibly by a factor of 10 or more. Nevertheless, sequencing the humangenome or, for that matter, the genome of other species will only bethe starting point for the understanding of their biological function.Structural genomics is a likely follow-up, combined with newtechniques to validate the therapeutic relevance of such newlydiscovered targets. Accordingly, it can be expected that in the nearfuture we will witness a substantial increase in novel putativetargets for drugs. To address these new targets effectively, werequire new approaches and innovative tools. At present, twoalternative, yet complementar
出版日期Conference proceedings 2002
关键词chemistry; drug; drugs; future; research
版次1
doihttps://doi.org/10.1007/0-306-46883-2
isbn_softcover978-90-481-5584-2
isbn_ebook978-0-306-46883-4
copyrightSpringer Science+Business Media Dordrecht 2002
The information of publication is updating

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Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand inteputational chemistry. Understanding the energetics of protein-ligand interactions would not only provide powerful tools for prediction in structure-assisted ligand and library design, but also enrich our appreciation of the subtleties of structure that underlie molecular recognition in biological sy
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Virtual screening with solvation and ligand-induced complementarity,site of a target protein. Its main feature is the modeling of induced complementarity by making adjustments in the protein side chains and ligand upon binding. Mean-field theory is used to balance the conformational changes in both molecules in order to generate a shape-complementary inter-face. Sol
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Similarity versus docking in 3D virtual screening,similarity methods to a level of performance comparable to the well established protein-ligand docking methods for binding mode assessment and molecular database screening. However, the strengths and intrinsic limitations of both methodologies have been also stressed out extensively. As the number o
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