iBioProVis: Interactive Visualization and Analysis of Compound Bioactivity Space

Dönmez A., RİFAİOĞLU A. S., ACAR A. C., DOĞAN T., Martin M. J., ATALAY R., ...More

27th Conference on Intellient Systems for Molecular Biology and 18th European Conference on Computational Biology, Basel, Switzerland, 21 - 25 July 2019

  • Publication Type: Conference Paper / Summary Text
  • City: Basel
  • Country: Switzerland
  • Middle East Technical University Affiliated: Yes


Visualization and interpretation of high-dimensional chemical compound and target space is critical for better understanding of the mechanisms of bioactivity space and drug discovery process. Here, we describe iBioProVis, which projects and visualizes compounds on 2D space based on their structural features in the context of their cognate targets. The inputs are pairs of ChEMBL target identifiers and the output is the 2D projection plot of the active compounds of the input targets. By looking at the distribution of compounds(i.e.,points) in a projection, the user can infer that compounds that are close to each other may possess similar binding characteristics. One of the interesting additional feature is that the user can also provide a list of SMILES strings as input. By this way, the user can observe the projection of these compounds along with the projections of previously reported active compounds of the selected targets. iBioProVis provides an interactive environment where users can select different compounds and get several information about them. iBioProVis also provides cross-references to well-known databases so that users can easily relate the entities and navigate to those databases by clickable links. iBioProVis is freely available at http://ibioprovis.kansil.org/.