How much computational time should be invested in each compound?
This will depend on your receptor and the computational resources available to you. One recent successful AutoDock virtual screening used 100 dockings per compound with 5,000,000 energy evaluations per docking. (Chenglong Li, Lan Xu, Dennis W. Wolan, Ian A. Wilson, and Arthur J. Olson (2004) “Virtual Screening of Human 5-Aminoimidazole-4-carboxamide Ribonucleotide Transformylase against the NCI Diversity Set by Use of AutoDock to Identify Novel Nonfolate Inhibitors” J. Med. Chem.
This will depend on your receptor and the computational resources available to you. One recent successful AutoDock virtual screening used 100 dockings per compound with 5,000,000 energy evaluations per docking. (Chenglong Li, Lan Xu, Dennis W. Wolan, Ian A. Wilson, and Arthur J. Olson (2004) “Virtual Screening of Human 5-Aminoimidazole-4-carboxamide Ribonucleotide Transformylase against the NCI Diversity Set by Use of AutoDock to Identify Novel Nonfolate Inhibitors” J. Med.
Related Questions
- CCBOLs capitalization was invested from LACCCAS, some Individuals and Credit Cooperatives who are willing to devote their time in gathering members credit information. Q.3 On which segments does CCBOL provide credit reports?
- I dont have time to learn to use a new software program. Could I benefit from this with minimal time invested?
- How much computational time should be invested in each compound?
