Identifying protein targets for a bioactive compound is critical in drug discovery. Molecular similarity is a main approach to fish drug targets, and is based upon an axiom that similar compounds may have the same targets. The molecular structural similarity of a compound and the ligand of a known target can be gauged in topological (2D), steric (3D) or static (pharmacophoric) metric. The topologic metric is fast, but unable to represent steric and static profile of a bioactive compound. Steric and static metrics reflect the shape properties of a compound if its structure were experimentally obtained, and could be unreliable if they were based upon the putative conformation data. In this paper, we report a pharmaceutical target seeker (PTS), which searches protein targets for a bioactive compound based upon the static and steric shape comparison by comparing a compound structure against the experimental ligand structure. Especially, the crystal structures of active compounds were taken into similarity calculation and the predicted targets can be filtered according to multi activity thresholds. PTS has a pharmaceutical target database that contains approximately 250 000 ligands annotated with about 2300 protein targets. A visualization tool is provided for a user to examine the result. Database URL: http://www.rcdd.org.cn/PTS.
© The Author(s) 2017. Published by Oxford University Press.