title: PPDMs-a resource for mapping small molecule bioactivities from ChEMBL to Pfam-A protein domains.
abstract: PPDMs is a resource that maps small molecule bioactivities to protein domains from the Pfam-A collection of protein families. Small molecule bioactivities mapped to protein domains add important precision to approaches that use protein sequence searches alignments to assist applications in computational drug discovery and systems and chemical biology. We have previously proposed a mapping heuristic for a subset of bioactivities stored in ChEMBL with the Pfam-A domain most likely to mediate small molecule binding. We have since refined this mapping using a manual procedure. Here, we present a resource that provides up-to-date mappings and the possibility to review assigned mappings as well as to participate in their assignment and curation. We also describe how mappings provided through the PPDMs resource are made accessible through the main schema of the ChEMBL database.
  
  
  METHODS
  The PPDMs resource and curation interface is available at https://www.ebi.ac.uk/chembl/research/ppdms/pfam_maps. The source-code for PPDMs is available under the Apache license at https://github.com/chembl/pfam_maps. Source code is available at https://github.com/chembl/pfam_map_loader to demonstrate the integration process with the main schema of ChEMBL.
authors.affiliation: ChEMBL group, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, UK.
authors.forename: Felix A
authors.initials: FA
authors.lastname: Kruger
authors.affiliation: ChEMBL group, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, UK.
authors.forename: Anna
authors.initials: A
authors.lastname: Gaulton
authors.affiliation: ChEMBL group, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, UK.
authors.forename: Michal
authors.initials: M
authors.lastname: Nowotka
authors.affiliation: ChEMBL group, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, UK.
authors.forename: John P
authors.initials: JP
authors.lastname: Overington
mesh_terms: D062126:Databases, Chemical; D030562:Databases, Protein; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D017434:Protein Structure, Tertiary; D011506:Proteins / Q000737:chemistry*; D054852:Small Molecule Libraries / Q000737:chemistry / Q000494:pharmacology*; D012984:Software
chemical_list: D011506:Proteins; D054852:Small Molecule Libraries