title: iPPI-DB: an online database of modulators of protein-protein interactions.
abstract: In order to boost the identification of low-molecular-weight drugs on protein-protein interactions (PPI), it is essential to properly collect and annotate experimental data about successful examples. This provides the scientific community with the necessary information to derive trends about privileged physicochemical properties and chemotypes that maximize the likelihood of promoting a given chemical probe to the most advanced stages of development. To this end we have developed iPPI-DB (freely accessible at http://www.ippidb.cdithem.fr), a database that contains the structure, some physicochemical characteristics, the pharmacological data and the profile of the PPI targets of several hundreds modulators of protein-protein interactions. iPPI-DB is accessible through a web application and can be queried according to two general approaches: using physicochemical/pharmacological criteria; or by chemical similarity to a user-defined structure input. In both cases the results are displayed as a sortable and exportable datasheet with links to external databases such as Uniprot, PubMed. Furthermore each compound in the table has a link to an individual ID card that contains its physicochemical and pharmacological profile derived from iPPI-DB data. This includes information about its binding data, ligand and lipophilic efficiencies, location in the PPI chemical space, and importantly similarity with known drugs, and links to external databases like PubChem, and ChEMBL.
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques, In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France.
authors.forename: Céline M
authors.initials: CM
authors.lastname: Labbé
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques, In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France.
authors.forename: Mélaine A
authors.initials: MA
authors.lastname: Kuenemann
authors.affiliation: Department of Biochemistry, Cardiovascular Research Institute Maastricht (CARIM), Maastricht University, Maastricht, The Netherlands.
authors.forename: Barbara
authors.initials: B
authors.lastname: Zarzycka
authors.affiliation: Centre for Molecular and Biomolecular Informatics (CMBI), Radboudumc, PO Box 9101, 6500 HB Nijmegen, The Netherlands.
authors.forename: Gert
authors.initials: G
authors.lastname: Vriend
authors.affiliation: Department of Biochemistry, Cardiovascular Research Institute Maastricht (CARIM), Maastricht University, Maastricht, The Netherlands.
authors.forename: Gerry A F
authors.initials: GA
authors.lastname: Nicolaes
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques, In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France.
authors.forename: David
authors.initials: D
authors.lastname: Lagorce
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques, In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France.
authors.forename: Maria A
authors.initials: MA
authors.lastname: Miteva
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques, In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France.
authors.forename: Bruno O
authors.initials: BO
authors.lastname: Villoutreix
authors.affiliation: Université Paris Diderot, Sorbonne Paris Cité, Molécules Thérapeutiques, In Silico, INSERM UMR-S 973, Paris, France INSERM, U973, Paris, France olivier.sperandio@inserm.fr.
authors.forename: Olivier
authors.initials: O
authors.lastname: Sperandio
mesh_terms: D030562:Databases, Protein; D055808:Drug Discovery; D020407:Internet; D004364:Pharmaceutical Preparations / Q000737:chemistry; D025941:Protein Interaction Mapping; D011506:Proteins / Q000187:drug effects
chemical_list: D004364:Pharmaceutical Preparations; D011506:Proteins