Dr. rer. nat. Gaurao V. Dhoke

Computational Chemist

I am currently working as a PostDoctoral fellow at Institute of Biotechnology, RWTH Aachen, Germany. Before joining RWTH University, I was working as a Senior Associate Scientist as a part of Computational Chemistry Team at Invictus Oncology Private Limited (now known as Akamara Therapeutics Inc), New Delhi, India. 

In 2016, I completed my Doctorate degree (PhD) in Computational Chemistry from Institute of Biotechnology at Rheinisch-Westfälische Technische Hochschule (RWTH) Aachen University, Germany. The PhD project was mainly focused on understanding the structure-function relationship of zinc-dependent Medium-chain Alcohol Dehydrogenase from Candida parapsilosis (CPCR2).

During the journey in the field of computational chemistry, I gained knowledge in various computational approaches which are useful in understanding Structure-Function relationship of enzyme, Identification of novel scaffolds and designing of new substrates/inhibitors/agonists/antagonists.


Postdoctoral Researcher RWTH Aachen University
Kreisfreie Stadt Aachen Area, Germany
October 2017 – Present 

Senior Associate Scientist 
Computational Chemistry Department
Invictus Oncology,  New Delhi Area, India
March 2016 – August 2017 (1 year 6 months)

Research Assistant (part time)
SeSaM-Biotech GmbH,  Kreisfreie Stadt Aachen Area, Germany
February 2016 – March 2016 (2 months)

Research Assistant (short time)
Indian Institute of Science Education and Research, Bhopal, India
February 2016 – March 2016 (2 months)
Involved in practical training on homology modeling, docking, MD simulations and umbrella sampling

Research Fellow 
National Institute of Pharmaceutical Education and Research
August 2012 – October 2012 (3 months)

Research Expertise:
Pharmacophore mapping, QSAR Modeling, Pharmacophore based virtual screening, De novo drug design, Molecular docking, Quantum Mechanics/Molecular Mechanism (QM/MM), Molecular Dynamic Simulation, Homology modeling, Toxicities and ADME prediction using TOPKAT and DEREK, In silico mutational studies of proteins, Identification of lead compounds (either inhibitors of substrates) using virtual screening of databases.

Area of Interest:
1) Computer Aided Drug Design (CADD)
2) Molecular Modeling
3) Chemoinformatics
4) Computational Chemistry

Technical Skills:
Molecular Modeling Software used:
1) Homology modeling - Yasara, Modeller, Swiss model, HHPred, Phyre, Raptor, I-Tesser
2) Molecular Docking - Yasara, AutoDock, AutoDock Vina, Glide, Gold, FlexX
3) Virtual Screening - Discovery Studio, Ligand Scout
4) De novo design - LigBuilder
5) MD simulations - Amber, Gromacs
6) QM/MM - Amber-Gaussian interface
7) QM - Gaussian
8) ADMET prediction - DEREK, TOPKAT
9) Visualizers - Pymol, Accelrys, VMD, Yasara


  • Doctor of Philosophy (2013–2016
  • Institute of Biotechnology, 
  • RWTH Aachen University, Germany 
  • Grade - Magna Cum Laude

  • M. S. (Pharm.; 2010-2012)

  • Department of Pharmacoinformatics,
  • National Institute of Pharmaceutical Education and Research,
  • Mohali, India
  • Grade - First Grade (CGPA: 8.52)

  • Bachleor of Pharmacy (2007–2010)

  • Dadasaheb Balpande College of Pharmacy, 

  • Nagpur, India

  • Grade - First Grade (74 %)

    • Diploma in Pharmacy (2005–2007)

    Smt. Kusumtai Wankhede Institute of Pharmacy, 
  • Katol, India
  • Grade - First grade (73.90 %)