Computational Chemistry/
Cheminformatics Scientist

Molomics, located in Barcelona, seeks a responsible and passionate computational chemistry/cheminformatics scientist with good programming skills and experience in structure-based drug design, ligand-based drug design and cheminformatics to expand and consolidate our in silico drug discovery department.

She/he will be accountable for:

  • Actively participating in Molomics drug discovery projects in collaboration with experts of other fields to give birth to novel more efficacious & safer drugs.
  • Contributing to the growth and consolidation of the in silico drug discovery department by identifying, developing and disseminating innovative computational chemistry/cheminformatics methodologies giving place to novel research opportunities.
  • Collaborating with the IT department for the extension and improvement of Molomics Technology. Scientifically supporting other company activities.

The offered position deals both with in silico drug discovery projects and scientific programming.

What qualification, experience, skills and attitude are necessary?

  • Ph.D. in Chemistry, Biochemistry, Biophysics or related disciplines. A MSc with important proven experience may also be acceptable.
  • Strong experience in computational chemistry/cheminformatics. Some of the following techniques must have been previously implemented and exploited: docking, QSAR/QSPR, virtual screening, library design, multi-objective optimization, in silico toxicity, molecular modeling, molecular dynamics, protein hot spot identification.
  • Experience in industry or academic small-molecule drug discovery projects.
  • Practice in software programming for research purposes. Knowledge of UNIX-like OS is given for granted.
  • Technical skills in using open source and commercial cheminformatics and computational chemistry softwares. Experience with KNIME is highly desirable.
  • Knowledge of large chemical data resources is appreciated (e.g. ChEMBL, PubChem, SureChEMBL, DrugBank, etc.).
  • Knowledge of data science and machine learning is advantageous.
  • Practice with relational and non-relational databases is a plus.
  • Good interpersonal, verbal, and written skills.
  • Excellent capability of working autonomously and collaboratively.

What do we offer?

  • A competitive salary according to your qualifications, experience and skills.
  • The valuable chance to grow with a motivated startup that has the aspiration to become a key player in the AI-driven drug discovery field.
  • The opportunity to join a very dynamic, international and proactive team with a strong focus on innovation and cutting-edge technologies.
  • A positive and flexible working environment.
  • To make a difference in Parkinson’s Disease.


If you are interested in this opportunity, please send your CV and a short motivation letter to

About Molomics

Molomics is a small-molecule drug discovery company located in Barcelona. We empower Artificial Intelligence (AI) with Human Collective Intelligence (HCI) to effectively search the chemical space in silico to find structurally novel drugs. HCI, hardly explored in drug design, is the knowledge, logic and problem solving skills of all team members, potentiated through their real-time collaboration. Our proprietary technology integrates AI with HCI to maximize drug quality and structural novelty to determine more efficacious & safer Leads. Molomics current in-house programs focus on drugs for Parkinson’s Disease (PD).