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Databases

Ligand ID

Ligand Name (or part of it)

PDB ID

Chemical Name (or part of it)

Lipinski's rules

Check for searching molecules fulfilling Lipinski's rules

Veber's rules

Check for searching molecules fulfilling Veber's rules

Total found: 0

Rotatable Bonds

Heavy Atoms

Simulated Charge

Molecular Weight (da)

HB donor

HB acceptor

Resolution (Å)

Closest conformer RMSd (Å)

Furthest conformer RMSd (Å)

Lowest energy conformer RMSd (Å)

ΔΔG lowest energy conformer (Kcal / mol)

Conformers RMSd range (Å)

ΔG energies before quantum optimization (Kcal / mol)

ΔG energies after quantum optimization (Kcal / mol)

Public Database