||Surfaces and Maps
Electron densities, van der Waals surfaces, spin densities, molecular
orbitals, electrostatic potentials (and esp from charges) and local
ionization potentials may be displayed as isosurfaces or color mapped
on top of isosurfaces.
Surfaces and maps may be displayed as opaque or translucent solids,
meshes, or as a series of "dots". Area and volume of a
displayed surface may be measured and property value at a selected
surface location may be measured and posted to Spartan's spreadsheet.
Accessible surface regions may be optionally highlighted, and an
alternate definition of polar surface area (termed polar area) based
on the value of the electrostatic potential above and below a user-defined
lipophilic range is also provided.
||Chemical Function Desctiptors
||Spartan optionally displays and makes use of CFDs in either alignment
or similarity analysis. CFD's are based on standard pharmacophore
definitions (hydrogen bond acceptors/donors, positive/negative ionizable
centers, aromatic centers, hydrophobic centers, and a excluded volume