A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape. - J. Andrew Grant; M. A. Gallardo; Barry T. Pickup (J. Comput. Chem., 1996)

A smooth permittivity function for Poisson-Boltzmann solvation methods. - J. Andrew Grant; Barry T. Pickup; Anthony Nicholls (J. Comput. Chem., 2001)

Molecular shape and electrostatics in the encoding of relevant chemical information. - Anthony Nicholls; J. Andrew Grant (J. Comput. Aided Mol. Des., 2005)

Small Molecule Shape-Fingerprints. - James A. Haigh; Barry T. Pickup; J. Andrew Grant; Anthony Nicholls (J. Chem. Inf. Model., 2005)

Lingos, Finite State Machines, and Fast Similarity Searching. - J. Andrew Grant; James A. Haigh; Barry T. Pickup; Anthony Nicholls; Roger A. Sayle (J. Chem. Inf. Model., 2006)

SAMPL2 and continuum modeling. - Anthony Nicholls; Stanislaw Wlodek; J. Andrew Grant (J. Comput. Aided Mol. Des., 2010)

Using electronic polarization from the internal continuum (EPIC) for intermolecular interactions. - Jean-François Truchon; Anthony Nicholls; J. Andrew Grant; Radu I. Iftimie; Benoît Roux; Christopher I. Bayly (J. Comput. Chem., 2010)

Efficient maximum common subgraph (MCS) searching of large chemical databases. - Roger A. Sayle; José Batista; J. Andrew Grant (J. Cheminformatics, 2013)