Is conformational sampling of drug‐like molecules a solved problem?
I‐Jen Chen, Nicolas Foloppe · Drug Development Research · 2010
Abstract With computational tools, it has become straightforward to obtain three‐dimensional (3D) conformers for drug‐like molecules, even for large numbers of compounds. This underpins many downstream molecular modeling activities. We summarize the principles behind the methods, explain why considering multiple conformers per compound is necessary, and discuss the tests used to assess the computed conformers. It leads us to suggest that conformational sampling per se is essentially a solved problem for small drug‐like compounds, and that efforts should focus on improving the energy models. Drug Dev Res 72: 85–94, 2011. © 2010 Wiley‐Liss, Inc.