Virtual screening current practices

E., and Seibel, W. (2008) Theoretical and practical considerations in virtual screening a beaten field Current Medicinal Chemistry, 15 (2), 107—116. Muegge, I. (2008) Synergies of virtual screening approaches. Mini Reviews in Medicinal Chemistry, 8 (9), 927—933. Rester, U. (2008) Erom virtuality to reality—virtual screening in lead discovery and lead optimization a medicinal chemistry perspective. Current Opinion in... 

Kontoyianni, M., Madhav, P., Suchanek, E., and Seibel, W. (2008) Theoretical and practical considerations in virtual screening a beaten field Current Medicinal Chemistry, 15, 107—116. 

It is often necessary to earth one end of the screen for practical reasons. If the end at Ag in Figure 13.15 is earthed then the earth path resistance Rg shunts the screen completely and some of the screen current will flow along the earth path. This will unbalance the core and screen currents and so noise cancellation will not occur. A noise voltage will appear in the core circuit. Earthing the screen at the end Bg overcomes this difficulty because the positive channel of the amplifier is a virtual earth. In some cases the connection at Bg is made at a clean or instrument earth if the receiving device has only one channel or input terminal (the chassis or framework would be the second channel or... 

Current Practices in Virtual Screening Prospects for Further Dramatic Speed-ups in firtual Screening... 

How many compounds do we wish to process in one month One molecule per minute works out at 44000 per month. If we assign 32 processors to the problem, this number grows to around 1.4 million compounds per month. Obviously, we would like to handle much larger libraries than this. But, given these speed limitations, current practice is often to use virtual screening to study a single scaffold or lead class. This of course is useful, but results in a very narrow search all the ideas examined are closely related to die initial compounds. 

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