Erratum to: J Comput Aided Mol Des DOI 10.1007/s10822-010-9340-x

Owing to an error in the last stages of production, after the authors had seen and corrected the proofs, reference [4] still contained a placeholder instead of the correct citation. Ref. [4] should read:

[4] Geballe MT, Skillman AG, Nicholls A, Guthre JP, Taylor PJ (2010) J Comp Aided Mol Design 24 doi 10.1007/s10822-010-9350-8