Virtual Ligand Screening: A Method to Discover New Drug Leads
作者： Gerhard Klebe
DOI: 10.1007/978-1-4020-6466-1_12
关键词:
摘要: In Virtual Ligand Screening (VS) lead compounds are selected, in contrast to High-Throughput (HTS), by predicting their binding mode a particular target receptor under consideration on the computer. Key prerequisite is knowledge about spatial and energetic criteria responsible for protein-ligand binding. The concepts prerequisites perform VS summarized, given limitations analyzes explanations sought why we still face these limitations. Target selection, analysis preparation discussed, followed considerations compilation of candidate ligand libraries. Then tools strategies campaign reflected, along with accuracy scoring ranking screening results.
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sci-hub.st 参考文章(105)
Tudor I. Oprea, Current trends in lead discovery: Are we looking for the appropriate properties? Journal of Computer-aided Molecular Design. ,vol. 16, pp. 325- 334 ,(2002) , 10.1023/A:1020877402759
András Fiser, Comparative Protein Structure Modelling Springer, Dordrecht. pp. 57- 90 ,(2009) , 10.1007/978-1-4020-9058-5_3
Hugo Kubinyi, Success Stories of Computer-Aided Design Computer Applications in Pharmaceutical Research and Development. pp. 377- 424 ,(2006) , 10.1002/0470037237.CH16
Ajay N Jain, Virtual screening in lead discovery and optimization. Current Opinion in Drug Discovery & Development. ,vol. 7, pp. 396- 403 ,(2004)
Ingo Muegge, Matthias Rarey, Small Molecule Docking and Scoring John Wiley & Sons, Inc.. pp. 1- 60 ,(2001) , 10.1002/0471224413.CH1
Anton V. Filikov, Venkatraman Mohan, Timothy A. Vickers, Richard H. Griffey, P. Dan Cook, Ruben A. Abagyan, Thomas L. James, Identification of ligands for RNA targets via structure-based virtual screening: HIV-1 TAR Journal of Computer-aided Molecular Design. ,vol. 14, pp. 593- 610 ,(2000) , 10.1023/A:1008121029716
Matthias Rarey, J. Scott Dixon, Feature trees: a new molecular similarity measure based on tree matching. Journal of Computer-aided Molecular Design. ,vol. 12, pp. 471- 490 ,(1998) , 10.1023/A:1008068904628
Tanja Schulz-Gasch, Martin Stahl, Binding site characteristics in structure-based virtual screening: evaluation of current docking tools Journal of Molecular Modeling. ,vol. 9, pp. 47- 57 ,(2003) , 10.1007/S00894-002-0112-Y
E.E. Rutenber, E.B. Fauman, R.J. Keenan, R.M. Stroud, Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design. Journal of Biological Chemistry. ,vol. 268, pp. 15343- 15346 ,(1997) , 10.2210/PDB2AID/PDB
J. Andrew McCammon, Heather A. Carlson, Accommodating protein flexibility in computational drug design. Molecular Pharmacology. ,vol. 57, pp. 213- 218 ,(2000)