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 3
Tanimoto coefficient (a) and shape-strain energies (b) as functions of shape-perturbation parameter λ for fitting molecule 2 onto its model structure. Circles represent the decrease of both quantities upon backward ramping of λ. The maximum Tanimoto coefficient occurs at a λ value of about 0.89.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

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

doi:10.1107/S0907444906016076

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