Alignment and rescoring

Binding pocket surface --- algorithm 1

Binding pose QM strain energy

Binding pose QM strain energy - QM several confo

Binding pose QM strain energy --- qrnn

Binding pose QM strain energy with dihedral constraints

Conformational search and QM minimization

Deploy protocols and models on customer machine

Glide_Docking_Protocol_with_Reference_Ligand.zip

Glide_Docking_with_Auto_Grid_Selection.zip

Grid generation with H-bond constraints

Intra ligand distance

Job server

LD import - invoke on KNIME server

LD import - run on KNIME server

LD import from the Webportal

LD testing input model

LR column radar plot

Macrocycle strain Energy

Macrocycle strain Energy with ref

My workflow running on a KNIME server --- server as parameter

Protein descriptors

Training