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Molecular Docking Jobs (NOW HIRING)

Stony Brook University

$60 - $75/hr

Experience in structure-based drug discovery workflows, including virtual screening, molecular docking (e.g., AutoDock Vina, Schrödinger), and free-energy/ADMET analysis. * Prior work on kinase or ...

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wistar

Post-Doctoral Fellow - GZhou Lab

Institute, WI

$47K - $63K/yr

The successful candidate will have opportunities to pursue projects spanning AI model development, protein-ligand modeling, molecular docking and binding-affinity prediction, and large-scale virtual ...

Iambic Therapeutics, Inc

$124K - $172K/yr

Familiarity with MD simulation, molecular docking and advanced binding affinity prediction methods (e.g. MM/GBSA, FEP) * Experience with ML-augmented small molecule discovery ABOUT IAMBIC ...

Deep Origin

Senior Scientific Developer

You will design, implement, and operate production-grade tools and workflows used by medicinal chemists and computational biologists - from molecular docking and free-energy calculations to system ...

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Molecular Docking information

What is molecular docking?

A molecular docking job involves using computational techniques to predict the interaction between molecules, such as a drug candidate and a target protein. Researchers in this field use specialized software to model binding affinities, optimize molecular structures, and analyze potential therapeutic effects. This role is often found in pharmaceutical research, bioinformatics, and drug discovery, requiring expertise in molecular modeling, chemistry, and computational biology.

What does a typical day look like for someone working in molecular docking?

A typical day in Molecular Docking often involves running computational simulations to predict how small molecules interact with biological targets, analyzing and interpreting the resulting data, and preparing reports or presentations for research teams. You may also spend time troubleshooting software issues, developing scripts to automate workflows, and staying up to date with the latest scientific literature. Collaboration is common, as you’ll likely work closely with medicinal chemists, structural biologists, and other computational scientists to refine hypotheses and guide experimental design. This multifaceted environment provides opportunities to continually learn and apply new techniques, making the day-to-day work both intellectually stimulating and impactful.

What are the key skills and qualifications needed to thrive in molecular docking?

To thrive in a Molecular Docking role, you need strong expertise in computational chemistry, structural biology, and molecular modeling, often supported by an advanced degree in a related field. Familiarity with molecular docking software (such as AutoDock or Schrödinger Suite), programming languages (like Python or R), and experience with high-performance computing are typically required. Attention to detail, analytical thinking, and effective communication are valuable soft skills for collaborating and presenting complex findings. These capabilities are essential for accurately predicting molecular interactions, driving scientific discovery, and contributing to successful multidisciplinary projects.

Is molecular docking difficult?

Molecular docking is a specialized task within computational chemistry and drug discovery that involves predicting how molecules interact. It requires knowledge of chemistry, biology, and proficiency with software tools, making it challenging for beginners but manageable with training and experience. Success depends on understanding molecular structures, algorithms, and data analysis techniques.
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Infographic showing various Molecular Docking job openings in the United States as of August 2026, with employment types broken down into 67% Full Time, and 33% Contract. Highlights an 67% In-person, and 33% Remote job distribution.

Postdoctoral Associate | Laboratory of Computational Molecular Discovery

The Rockefeller University

Manhattan, NY • On-site

$64.89 - $79.31/hr

Other

Posted yesterday

New

Job description

Organization Overview

The Lyu laboratory is particularly interested in molecular docking, a structure-based virtual screening method that can be used to evaluate virtual libraries of great size and diversity, followed by selection of the best-fitting molecules for synthesis and testing. With the recent availability of "make-on-demand" virtual libraries containing billions of molecules, there is a vast potential for ligand discovery. The lab is working on innovative approaches to leverage this expansive chemical space for structure-based drug design and to gain a deeper understanding of how structure and chemical space expansion can be utilized to create chemical tools for studying biology.

Overview

We are seeking enthusiastic and dedicated postdocs to join our dynamic and growing lab. If you are passionate about computer-aided drug design, we invite you to become a part of our team. Our lab values collaboration, mentorship, diversity, and fun, and we strive to foster a positive culture within our scientific endeavors.

Our current research priorities include:

  • Developing new molecular docking algorithms
  • Test these new algorithms on underexplored targets with potential therapeutic values
  • Developing computational tools for the generation of new chemogenetic tools to study various biology

We welcome new ideas from our team members. If you are ready to take the next step in your scientific career and make a meaningful impact in the field, apply now to join us in our mission to push the boundaries of research. More research can be found https://lyulab.org/research/

Responsibilities

Responsibilities include:

  • Drive independent and collaborative research projects
  • Develop methods and approaches appropriate to the research questions
  • Lead and contribute to the preparation of manuscripts for publication in peer-reviewed journals
  • Present research findings at lab meetings, campus seminars, and scientific conferences
  • Contribute to grant writing and funding efforts
  • Mentor trainees as appropriate
Qualifications REQUIRED QUALIFICATIONS
  • PhD in computational chemistry, computer-aided drug design, cheminformatics, chemical engineering, structural biology or a closely related field.
  • Demonstrated research experience in computer-aided drug design, including proficiency with one or more of the following:
    • molecular docking
    • AlphaFold-like structural prediction
    • structure-based or ligand-based virtual screening
    • free energy calculations
    • machine learning methods applied to drug discovery
  • Strong programming skills (Python required; familiarity with shell scripting and HPC/Linux environments expected)
  • Ability to work independently, design and execute research projects, and communicate scientific findings effectively in written and oral form.
PREFERRED QUALIFICATIONS
  • At least one first-author publication from PhD work in a peer-reviewed journal
  • Experience with large-scale virtual screening of make-on-demand or ultra-large chemical libraries
  • Familiarity with generative models for molecular design, deep learning frameworks (PyTorch or TensorFlow), or cheminformatics toolkits (RDKit, OpenEye)
  • Prior experience collaborating with experimental medicinal chemists or structural biologists

The Rockefeller University is an equal opportunity employer - veterans/individuals with disabilities. Qualified applicants will receive consideration for employment without regard to characteristics protected by applicable local, state or federal law, including but not limited to disability and protected veteran status.

The salary of the finalist selected for this role will be set based on various factors, including but not limited to organizational budgets, qualifications, experience, education, licenses, specialty, and training. The hiring range provided represents The Rockefeller University's good faith and reasonable estimate of the range of possible compensation at the time of posting.

Compensation Range

Min - USD $72,100.00/Yr.

Max - USD $72,100.00/Yr.

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