list/show me all used ligands/receptors for the calculation (2D
graphic)
(here it would be useful, if arbitrary names for ligands/receptors,
which are used in different programs and their output files, can be
linked to database entries)
find all ligands, where 3D-coordinates in complex with the
receptor are available in public (PDB) and/or private database
+
find all complexes, where bioactivity data (in a certain range) are
available
search for ligands with certain weight, numbers of
aceptors/donors, netcharge, functional groups
show complexes with certain experimental conditions
(xray/nmr/docking, pH, salt conditions, experiments done by special
laboratories)
show history of old calculations
link name of ligand to name cited publication/ SMILE/ 2D / 3D
list all complexes with cofactor
give me all complex structures, where a certain ligand is bound