title: Wavelet Approximation of GRID Fields: Application to Quantitative Structure-Activity Relationships.
abstract: Molecular interaction fields such as those computed by the GRID program are widely used in applications such as virtual screening, molecular docking and 3D-QSAR modelling. They characterise molecules according to their favourable interaction sites and therefore enable predictions to be made on how molecules might interact. The fields are, however, comprised of a very large number of data points which presents difficulties for many applications. For example, there are likely to be high degrees of correlation between the variables which can lead to misleading results in 3D-QSAR. We describe the use of wavelet methods for approximating such data into a much smaller number of variables. We present a number of validation experiments, including use of the approximated GRIDs in 3D-QSAR, and demonstrate that wavelet approximation at high levels of data compression preserves the information content in GRID fields while significantly reducing computational requirements.
authors.affiliation: Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, UK.
authors.forename: Richard L
authors.initials: RL
authors.lastname: Martin
authors.affiliation: Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, UK.
authors.forename: Eleanor
authors.initials: E
authors.lastname: Gardiner
authors.affiliation: Information School, University of Sheffield, Regent Court, 211 Portobello Street, Sheffield S1 4DP, UK. v.gillet@sheffield.ac.uk.
authors.forename: Valerie J
authors.initials: VJ
authors.lastname: Gillet
authors.affiliation: Computational and Structural Chemistry, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK.
authors.forename: Jordi
authors.initials: J
authors.lastname: Muñoz-Muriedas
authors.affiliation: Computational and Structural Chemistry, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, UK.
authors.forename: Stefan
authors.initials: S
authors.lastname: Senger
keywords: Chemoinformatics; GRID fields; Molecular similarity; Structure-activity relationships; Wavelets