Bionoi: A Voronoi Diagram-Based Representation of Ligand-Binding Sites in Proteins for Machine Learning Applications.

  title={Bionoi: A Voronoi Diagram-Based Representation of Ligand-Binding Sites in Proteins for Machine Learning Applications.},
  author={Joseph Feinstein and Wentao Shi and J. Ramanujam and Michal Brylinski},
  journal={Methods in molecular biology},
Bionoi is a new software to generate Voronoi representations of ligand-binding sites in proteins for machine learning applications. Unlike many other deep learning models in biomedicine, Bionoi utilizes off-the-shelf convolutional neural network architectures, reducing the development work without sacrificing the performance. When initially generating images of binding sites, users have the option to color the Voronoi cells based on either one of six structural, physicochemical, and… 
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Build-Up Algorithm for Atomic Correspondence between Chemical Structures
  • T. Kawabata
  • Computer Science, Chemistry
    J. Chem. Inf. Model.
  • 2011
A new program, called "kcombu" is developed using a build-up algorithm, which is a type of the greedy heuristic algorithms, which shows that the TD-MCS has the best agreement value among the other types of MCS.