Focused and Biased Set Design

An approach we term Virtual Screening of Virtual Libraries (VSVL) is intended to take advantage of our in-house automated synthesis capabilities. This involves the creation of large 3-D databases of virtual libraries using the Catalyst system [20]. Catalyst uses a prestored set of conformations for each molecule, so while construction of the 

We have used these methods in many different research projects and have been successful on several occasions in finding good starting points for further optimization. This gives us confidence to continue with the integration of these concepts into our working practices [22]. 

Many present and former colleagues have contributed to the thoughts presented in this chapter and we would like to thank them all. Principal among them are Gavin Harper, Rich Green, Giampa Bravi, Andy Brewster, Dave Langley, Robin Carr, Brian 

Albert Jaxa-Chamiec, Iain Mday, Stephen Pickett, Duncan Judd, Xiao Qing Lewell, Steve Watson, Derek Reynolds, Barry Ross, Mike Cory, Malcolm Weir and John Bradshaw. We would also like to thank Drake Eggleston for careful reading of the manuscript and helpful suggestions. 

1 Lipinski, C.A., Lombardo, F., Dominy, B.W., Feeney, P.J. Experimental and computational approaches to estimate solubility and permeability in dmg discovery and development settings. 

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