Notes:The 2D drawing of a molecule gives limited information about its nature – in real life, molecules take on a 3D geometry whose nature can’t be truly represented by a flat cartoon.Consider the electrostatic potential surrounding a molecule and map that potential out to a surface as shown in the second figure. Field Points are points that are placed at the extrema of the MEP, with the point size governed by the size of the electrostatic contribution.Spatial points are also included at the van der Walls radii extrema.
Finding and using activity cliffs in 3D: Gaining more SAR
information during lead optimization
Tim Cheeseright, Rae Lawrence, Mark Mackey, Martin Slater