Virtual Screening: An Alternative or Complement to High Throughput Screening? Proceedings of the Workshop Ớ<U+00dc>New Approaches in Drug Design and DiscoveryỚ", special topic Ớ<U+00dc>Virtual ScreeningỚ", Schlo<U+00ce>ø Rauischholzhausen, Germany, March 15Ớ<U+001c>18, 1999 /
In the next couple of years the human genome will be fully sequenced. This will provide us with the sequence and overall function of all human genes as well as the complete genome for many micro-organisms. Subsequently it is hoped, by means of powerful bioinformatic tools, to determine the gene vari...
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| Format: | Electronic |
| Language: | English |
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Dordrecht :
Springer Netherlands,
2002.
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| Online Access: | View fulltext via EzAccess |
Table of Contents:
- Combination of molecular similarity measures using data fusion
- Optimization of the drug-likeness of chemical libraries
- Generating consistent sets of thermodynamic and structural data for analysis of protein-ligand interactions
- Multiple molecular superpositioning as an effective tool for virtual database screening
- A recursive algorithm for efficient combinatorial library docking
- Modifications of the scoring function in FlexX for virtual screening applications
- A knowledge-based scoring function for protein-ligand interactions: Probing the reference state
- Predicting binding modes, binding affinities and Ớ<U+00dc>hot spotsỚ" for protein-ligand complexes using a knowledge-based scoring function
- Hydrophobicity maps and docking of molecular fragments with solvation
- Virtual screening with solvation and ligand-induced complementarity
- Similarity versus docking in 3D virtual screening
- Discovering high-affinity ligands from the computationally predicted structures and affinities of small molecules bound to a target: A virtual screening approach
- In vitro and in silico affinity fingerprints: Finding similarities beyond structural classes
- Computer-assisted synthesis and reaction planning in combinatorial chemistry
- Evaluation of reactant-based and product-based approaches to the design of combinatorial libraries.