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Computational Chemist

Posted 10 days ago

  • Contact: Cat Cappell
  • Contact Email:
  • Expiry Date: 26 May 2021

​SciPro has been retained to hire 2 Computational Chemists into an AI driven start up based in NYC. They pair machine learning techniques with deep systems biology expertise to build computational models that uncover hidden relationships between molecules, targets, and diseases. These models power a best-in-class solution that identifies and generates new molecular entities for targets of interest, repurposes existing molecules at any stage of development, uncovers accurate ADME and toxicological insights, and predicts adverse events likely to influence trial success from deep analysis of systems-based pharmacogenomics. They act as an AI partner to biotech and pharma companies so you will have the opportunity to work on all these types of projects and more.

I am looking for a Computational Chemist who is passionate about the prospect of leveraging AI to disrupt the pharma R&D process. This is a unique role perfect for someone who is interested in owning advanced projects that have impact at the systems level, rather than working on incremental changes. They are looking for:

  • PhD degree in Chemistry, Biochemistry, Computational Chemistry, Chemical Engineering, or other related subject

  • Deep content knowledge and experience in medicinal chemistry, cheminformatics, lead optimization, toxicology, and related fields

  • Track record of developing new methods, tools, or programs in or related to computational chemistry

  • Exposure to R&D workflows, software, and decision making (e.g., virtual screening, lead optimization, pre-clinical safety testing) is highly preferred

  • Exposure to scientific research is highly preference

Deep expertise in one or more of the following methodological spaces:


  • Reaction prediction and synthesis design

  • Biochemical pathway and networks/systems pharmacology

  • Structure-spectrum correlations and computer-assisted structure elucidation

  • Pharmacore perception and applications

  • Ligand and structure-based virtual screening, including prediction, analysis, and comparison of active sites

  • Prediction of ADME properties/xenobiotic metabolism/network toxicology

  • Competent in at least one programming language, ideally Python

  • Experience with bioinformatics/cheminformatics libraries (e.g., RDKit, DeepChem, CDK, PaDEL)

  • Experience using (or ideally, developing) open-source and/or commercial grade chemistry and drug development software is highly preferred