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Head of Computational Chemistry (Associate Director/Director/Senior Director)

Status: Archived
LocationBeijing, China
How to Apply and

Company introduction: 


Pyrotech Therapeutics (Pyrotech) was founded by Professor Feng Shao and Dr. TJ Deng in 2021. Pyrotech aspires to become a leading China-centric, original science-driven, global biopharma company that develops innovative therapeutics for unmet medical needs in the areas of inflammation and oncology.

The scientific foundation of Pyrotech is based on ground-breaking discoveries in Dr. Feng’s lab, which leads the field of innate immunity and pyroptosis research. A technology platform called “Molecular Switch for Innate Immunity and Pyroptosis Modulation,” coupled with close collaborations with clinical translation organizations, enable Pyrotech to quickly discover and develop first-in-class innovative drugs to treat inflammation and oncology diseases for the global market.

Based in a 35,000 ft2 start-of-the-art research center in the Life Science Park of Beijing, China, Pyrotech has built a 50 scientist world-class team in drug discovery, translational research and development. We are now establishing an office in the San Diego, for research and external collaborations in 2021.

From the inception, Pyrotech has received strong support from the investment community. The company has now raised sufficient funds to conduct multiple first-in-class drug discovery projects with staggered initiation of clinical programs for several years. Our mission is to discover superior medicines that will have major impacts on human health. People, passion and science are the driving sources of our growth and success.





Roles and Responsibilities:

  • Build CADD team at Pyrotech
  • Responsible for providing computational chemistry support to structural biology and drug discovery projects
  • Devise computational strategies to support small molecule design and optimization
  • Improve the quality of drug design by introducing computational chemistry methodologies to enhance the utility of X-ray/homology structures, small molecule molecular modeling, in silico modeling, chemical library design, data mining and cheminformatics
  • Develop and utilize software for in silico prediction of ADME, biology, and safety properties
  • Work collaboratively with chemists and project teams to design compounds with improved potency, selectivity, functional activity and/or ADME properties
  • Support various database and software systems to collect, disseminate, and analyze all pre-clinical small molecule discovery data to our internal and external scientists.


  • A PhD in computational chemistry, organic chemistry or a related discipline
  • 5 years or more of biopharma experience with a focus on computational chemistry and strong understanding of drug design principles
  • Track record of technical excellence as shown by peer-reviewed publications and inventorship on patents
  • Deep understanding of protein structure and conformation, as well as experience with molecular dynamics simulations
  • Industrial experience in driving lead identification and lead optimization using computational chemistry techniques.
  • Hands-on experience in two or more of the following areas: structure-based drug design including docking, homology modeling, molecular dynamics simulations, free energy calculations, QM/MM calculations, ligand-based drug design (including pharmacophore modeling), QSAR, 3D-QSAR, pharmacophore- or shape-based database searching, combinatorial and fragment library design, focused library construction, R-group decomposition, pairwise matching, cliff analysis
  • Clear understanding of methodologies and algorithms for assessing similarity and diversity across chemical building block sets as well as within compound collections and experimental datasets
  • Familiarity with state-of-the-art modeling and cheminformatics tools such as Schrodinger, MOE, Sybyl, Gold, Discovery Studio, Spartan, Gaussian, Knime, Pipeline Pilot, etc.


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