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Computational Drug Design Jobs in Indiana (NOW HIRING)

Eli Lilly

Data Architect, Data Foundry

Indianapolis, IN · On-site

$61 - $78.50/hr

... computational methods), Automation & Scale4Insight (lab automation and agentic workflows), and ... design and build the data infrastructure that makes AI-native drug discovery possible. You will ...

BorgWarner

Thermal Analysis Engineer

Kokomo, IN · Hybrid

Provide computational fluid dynamics (CFD) simulations of electric motors, components & electric ... Develop new design tools to improve predictive engineering capabilities * Write reports to ...

BorgWarner, Inc.

Thermal Analysis Engineer

Kokomo, IN · On-site

Provide computational fluid dynamics (CFD) simulations of electric motors, components & electric ... Develop new design tools to improve predictive engineering capabilities * Write reports to ...

All JobsComputational Drug Design JobsComputational Drug Design Jobs in Indiana

Computational Drug Design information

What are the key skills and qualifications needed to thrive as a Computational Drug Design scientist, and why are they important?

To thrive as a Computational Drug Design scientist, you need a strong background in chemistry, biology, and computer science, typically supported by an advanced degree (e.g., PhD) in a related field. Proficiency with molecular modeling software, cheminformatics tools, and programming languages such as Python or R is essential, along with familiarity with databases like PDB and software such as Schrödinger or MOE. Strong analytical thinking, problem-solving abilities, and effective communication skills help translate computational findings into actionable insights for multidisciplinary teams. These competencies are crucial for efficiently identifying promising drug candidates and supporting data-driven decision-making in pharmaceutical research.

What is computational drug design?

Computational drug design is the use of computer-based methods and simulations to discover, develop, and optimize new pharmaceutical compounds. This field combines chemistry, biology, and computer science to model how potential drug molecules interact with biological targets, such as proteins or enzymes. Techniques like molecular docking, virtual screening, and molecular dynamics are commonly used to predict the efficacy and safety of new drugs before laboratory testing. By leveraging computational tools, researchers can significantly speed up the drug discovery process and reduce costs.

What is the difference between Computational Drug Design vs Medicinal Chemist?

AspectComputational Drug DesignMedicinal Chemist
Required CredentialsDegree in Chemistry, Bioinformatics, or related field; strong computational skillsDegree in Chemistry, Organic Chemistry, or related field; laboratory experience
Work EnvironmentResearch labs, pharmaceutical companies, biotech firms; primarily computer-basedLaboratories, pharmaceutical companies; hands-on chemical synthesis and analysis
Industry UsageDrug discovery, virtual screening, molecular modeling

Computational Drug Design focuses on using computer simulations and modeling to identify potential drug candidates, while Medicinal Chemists are involved in synthesizing and testing chemical compounds in the lab. Both roles are essential in the drug development process but differ in their methods and work environments.

What are some common challenges faced in a Computational Drug Design role, and how can they be addressed?

Professionals in Computational Drug Design often encounter challenges such as managing large and complex datasets, integrating diverse software tools, and ensuring accurate modeling of biological systems. Addressing these challenges typically involves continuous learning to stay updated with the latest algorithms and software, collaborating closely with experimental scientists, and developing strong data management practices. Effective communication and teamwork are also essential, as the role frequently involves working in multidisciplinary teams to translate computational findings into actionable experimental strategies.
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Computational Drug Design jobs near you
Infographic showing various Computational Drug Design job openings in Indiana as of June 2026, with employment types broken down into 82% Full Time, 5% Part Time, 5% Temporary, and 8% Contract. Highlights an 92% In-person, 3% Hybrid, and 5% Remote job distribution.
Computational Chemistry/Toxicology Scientist

Computational Chemistry/Toxicology Scientist

Vish Consulting Services Inc

Zionsville, IN • On-site

Contractor

Posted 5 days ago

Job description

VCS is looking for a computational chemistry/Toxicology Scientist for one of our client

Job Title - Computational Chemistry/Toxicology Scientist

Job Location - Indianapolis, IN 46077

Contract- 12+ Months with possible extension

Shift- Day M-F 40 hrs./week

Pay- 57/Hr.

Description:
The client has an exciting and challenging opportunity in the Predictive Safety Center within Regulatory Science for a Computational Scientist Contractor with expertise in c/Bioinformatics. The individual will partner with a multidisciplinary team to design, develop, and implement machine learning models to predict safety profiles of chemicals to support the discovery, development and registration of novel crop protection products. This position is located in Indianapolis, IN, while strong candidates working remotely will be considered.
Responsibilities:

  • Develop and apply chemistry structure-based predictive models for assessing safety profiles of early-stage discovery molecules
  • Assess potential mechanisms of toxicity by assessing ligand-protein binding affinity using protein structure alignment, binding pocket evaluation, and molecular docking
  • Work collaboratively with internal and external cross-functional multidisciplinary teams, collaborators, and consultants to implement in silico models to meet business needs
  • Serve as a subject matter expert on in silico modelling for the team and other partners in R&D sub-functions
  • Present the development and application of cheminformatics/bioinformatics approaches and novel ML/DL models internally and externally including scientific conferences
  • Keep abreast of the latest scientific development in the areas of machine learning, cheminformatics, bioinformatics, and related fields and identify technologies to be applied internally
  • Analyze complex datasets using machine learning approaches and interpret results to improve data-driven decision-making processes

Qualifications:

  • Ph.D. degree in Cheminformatics, Computational Chemistry, Computational Biology, Bioinformatics, Toxicology, or a related field
  • 3+ years of experience in developing machine learning models and applying cheminformatics/bioinformatics and AI for structure-based drug design, toxicology assessment, mechanism prediction
  • Strong technical background in machine learning, deep learning, and statistical modeling with prior experience in applying these techniques to process, analyze and draw insights from complex datasets involving chemical compound structures and toxicity endpoints
  • Demonstrated programming proficiency in Python and experience in utilizing machine learning libraries
  • Demonstrated in-depth knowledge in toxicology, chemistry, chemical structure, QSAR, protein structure
  • Knowledge in omics analysis and systems biology is a plus
  • Demonstrated teamwork and project leadership skills to manage multiple projects on different timelines for stakeholders across the business
  • Excellent communication and presentation skills to different stakeholder audiences

Thank You!

Bhanendra S Singh
Vish Consulting Services(VCS)
Bhanendra @vishusa.com