Automated ligand placement and refinement with a combined force field and shape potential

Wlodek, S.; Skillman, A.G.; Nicholls, A.

doi:10.1107/S0907444906016076

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

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Figure 5
(a) R.m.s.d. between ligand structures obtained in the current procedure and their PDB structures and (b) shape-strain energies as functions of Δλ used for ligand fitting. Protein ligands are retinoic acid/transport protein (diamonds), allosteric inhibitor in β-lactamase (squares) and quinazoline/p38 kinase (circles).

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 62| Part 7| June 2006| Pages 741-749

doi:10.1107/S0907444906016076

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