Universiteit Leiden

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Willem Jespers

Assistant professor

Dr. W. Jespers
+31 71 527 6229

I finished my MSc in Bio-Pharmaceutical Sciences at Leiden University cum laude in 2016. Afterwards, I did my PhD at Uppsala University under the supervision of Hugo Gutiérrez de Terán which I finished May 2020. During my PhD I developed QligFEP, a method to computationally predict ligand binding affinities with high accuracy based on the Free Energy Perturbation methodology. I also co-founded MODSIM Pharma AB, which commercialized QligFEP and other structure based drug discovery approaches. After my PhD, I worked at Galapagos NV, where I used state of the art methodology to actively guide ligand design projects in an industry setting. In my current position, I aim to combine my expertise in structure based drug discovery with machine learning (AI) approaches developed in the lab of prof. van Westen. I’m particularly interested to explore the interface between these increasingly popular methods in drug discovery.

Assistant professor

  • Science
  • Leiden Academic Centre for Drug Research
  • LACDR/Medicinal Chemistry

Work address

Gorlaeus Building
Einsteinweg 55
2333 CC Leiden
Room number EM4.14



  • MODSIM Pharma AB MODSIM Pharma AB is a startup which I co-founded in 2020. I am CSO.
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