The Team

These are the Volkamer Lab members.

Group Leader



  • Michele Wichmann (Master student)
    Dynamic pharmacophore modeling from apo structures
  • Allen Dumler (Bachelor student)
    Standardization pipelines in computer-aided drug design
  • Mareike Leja (Intern)
    Advancing TeachOpenCADD with MD simulation notebooks
  • Sakshi Misra (Intern)
    Advancing TeachOpenCADD with machine learning notebooks


  • Paula Schmiel (Master student and short term scientist)
    Subpocket-based fragmentation and recombination of kinase inhibitors
  • Robert Strothmann (Bachelor student)
    Automatic generation of T²F-Flex pharmacophores based on MD simulations
  • Henry Webel (Scientist)
    Predicting cytotoxicity using deep neural networks
  • Boran Adas (Master thesis and GoogleSummerOfCode)
    Robust machine learning pipeline for classification problems in cheminformatics
  • Dr. Jérémie Mortier (Scientist)
    Truly target-focused pharmacophore modeling (T²F-Pharm)
  • Shalini Muralikumar (Intern)
    In silico investigation of protein-protein interactions during sumoylation of Smyd1
  • Pratik Dhakal (Student assistant and Master thesis)
    Truly target-focused (dynamic) pharmacophore modeling (T²F-Pharm and T²F-Flex)
  • Eva Aßmann (Bachelor thesis)
    Predicting kinase similarity using a novel fingerprint-based binding site comparison method
  • Jacob Gora (Student assistant and Master thesis with Novartis)
    Machine learning for kinase activity prediction & Active learning for compound optimization
  • Maximilian Driller (Master student project work)
    Computer-aided drug design - an interactive Python pipeline (TeachOpenCADD)
  • Angelika Szengel (Master student project work)
    Structure-based computational target prediction (review)