Basic Qualifications :

• Ph.D. in Computer Science, Cheminformatics, Computational Chemistry, Bioinformatics or related field

Responsibilities :

Do you have an excellent understanding of computational chemistry and cheminformatics methods or experience in utilization of Molecular Dynamics in protein systems? The Discovery Chemistry Research and Technologies (DCRT) organization within Lilly Research Labs is a small molecule drug discovery organization that spans target identification to candidate selection for clinical studies. We are looking to expand our team in several areas. The Computational Chemistry and Cheminformatics (C3) group in DCRT is seeking a skilled computational scientist. You should have demonstrated experience in utilizing computational techniques in small molecule structure-based design, particularly in utilization of free energy methods and molecular dynamics in hypothesis creation. You will be a key driver of interdisciplinary drug discovery project teams and drive utilization of computational chemistry methods in projects. We are an innovative and dynamic team looking to enhance our diverse capabilities in drug discovery. We are committed to one purpose - to make life better.

Some responsibilities in this role:

• Generate computational models to help direct synthetic strategies, idea generation and prioritization.
• Use advanced computational techniques to study protein motions, protein-ligand interactions, or protein-protein interactions to understand binding and enable structural design of new molecules.
• Apply computational techniques such as conformational analysis, structure searches, docking, molecular dynamics simulations, homology modeling, pharmacophore modeling, free energy perturbation, machine learning, virtual screening and advanced data analytics to solve medicinal chemistry research problems.
• Collaborate as part of a multidisciplinary team of medicinal chemists, structural biologists, biologists, statisticians and toxicologists to provide computational expertise to advance drug discovery projects.
• Champion broad utilization of free energy methods across discovery projects.
• Perform large scale data extraction, manipulation, and merging of multiple data sets for statistical analysis and scoring to understand structure activity relationships.
• Script workflows in various computational software to efficiently perform molecular calculations.
• Develop a deep understanding and practical, working knowledge of software suites such as MOE, Schrodinger, CHARMM, AMBER, Cresset, Knime, ChemAxon, Macromodel, and Gaussian to apply to computational research.
• Contribute to the development of desktop applications for medicinal chemists by developing scripts or workflows for efficient use of software and subsequent training of workflows. 

Additional Skills/Preferences :

• Strong foundation in organic chemistry or physical chemistry.
• Two or more years of academic or industrial experience working in a highly collaborative team.
• Basic experience in scripting or programming languages such as Python, Perl, or C/C++.
• Strong oral and written communication skills, organizational and leadership aptitude.