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 1
Tanimoto coefficient (a) and shape-strain energies (b) as functions of shape perturbation parameter λ for fitting molecule 1 onto its model structure. The maximum Tanimoto coefficient occurs at a λ value of about 0.85.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

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

doi:10.1107/S0907444906016076

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