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Computational Drug Design Jobs (NOW HIRING)

Topos Bio

Computational Chemist

San Francisco, CA · On-site

We're seeking a Computational Chemist to help generate novel molecules for a variety of targets and ... Develop scalable workflows to generate and screen thousands of potential drug candidates * Design ...

Output Biosciences

Head of Discovery

New York, NY · Remote

You have experience with AI-driven drug discovery or computational drug design tools * You have experience managing CRO relationships for synthesis and biological testing * You have experience across ...

Output Biosciences

Head of Discovery

New York, NY · On-site

You have experience with AI-driven drug discovery or computational drug design tools * You have experience managing CRO relationships for synthesis and biological testing * You have experience across ...

Achira

CADD / Application Scientist

New York, NY · On-site

$164K - $259K/yr

You have significant experience in CADD, structure-based drug design, computational chemistry, medicinal chemistry collaboration, or related work in drug discovery. * You have experience supporting ...

Output, Inc

Head of Discovery

New York, NY · On-site +1

You have experience with AI-driven drug discovery or computational drug design tools * You have experience managing CRO relationships for synthesis and biological testing * You have experience across ...

Pfizer, Inc.

Senior Computational Chemist

La Jolla, CA · On-site

$106K - $176K/yr

MLCS supports medicinal chemistry and drug design teams by enabling data-driven decision making ... We are seeking a Senior Computational Chemist with a strong cheminformatics background and a proven ...

1910

Computational Theoretical Chemist I

Boston, MA

Own computational theoretical chemistry programs across therapeutic modalities, disease targets ... Drug Design Development Packages (e.g., EG, Schrodinger, MOE, CRESSET) * Experience working with ...

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All JobsComputational Drug Design Jobs

Computational Drug Design information

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$40

$54

$74

How much do computational drug design jobs pay per hour?

As of Jun 30, 2026, the average hourly pay for computational drug design in the United States is $54.93, according to ZipRecruiter salary data. Most workers in this role earn between $46.88 and $73.56 per hour, depending on experience, location, and employer.

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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What cities are hiring for Computational Drug Design jobs? Cities with the most Computational Drug Design job openings:
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What job categories do people searching Computational Drug Design jobs look for? The top searched job categories for Computational Drug Design jobs are:
Computational Drug Design jobs near you
Infographic showing various Computational Drug Design job openings in the United States as of June 2026, with employment types broken down into 83% Full Time, 5% Part Time, 5% Temporary, and 7% Contract. Highlights an 93% In-person, 2% Hybrid, and 5% Remote job distribution, with an average salary of $114,249 per year, or $54.9 per hour.
Principal Scientist, Computational Chemistry

Principal Scientist, Computational Chemistry

Cytokinetics, Inc.

South San Francisco, CA

$202K - $236K/yr

Full-time

Posted 14 days ago

Key responsibilities

  • Lead computational chemistry efforts in molecular modeling, structure-based drug design, and generative design for drug discovery programs.

  • Develop and implement computational strategies and workflows to enhance compound design and enable data-driven decision-making.

  • Provide hands-on computational chemistry guidance and support for drug discovery projects and collaborate closely with Research departments.

Job description

Cytokineticsis a specialty cardiovascular biopharmaceutical company, building on its over 25 years of pioneering scientific innovations in muscle biology, and advancing a pipeline of potential new medicines for patients suffering from diseases of cardiac muscle dysfunction.

At Cytokinetics, each team member plays an integral part in advancing our mission to improve the lives of patients. We are seeking tenacious, compassionate, and collaborative individuals who are driven to make a positive impact.

We are seeking a candidate with the primary responsibility to lead the computational chemistry efforts and help drive the Research portfolio. Reporting to Head of Drug Discovery, you will bring expertise in structure-guided drug design, molecular modeling, molecular dynamics and library design. The candidate will play a key role in advancing discovery programs by serving as an active member of project teams.

Responsibilities include guiding programs from initial target validation stages through to candidate identification, as well as mentoring medicinal chemists to enhance their understanding and application of computational chemistry best practices. As the lead Computational Chemist on our programs, you will utilize your experience in structure-based and ligand-based design and modeling to drive new discovery processes. Leveraging state-of-the-art machine learning technologies such as QSAR modeling, de novo design tools, and reaction prediction algorithms, you will develop robust workflows and processes that enhance compound design capabilities and enable data-driven decision-making.

Emphasis will be placed on utilization of technologies and processes to improve quality of our compounds as they move towards the clinic. This includes enhancing and complementing our hit-to-lead and lead optimization processes utilizing emerging technologies (e.g. active learning).

In this role you will:

  • Lead efforts focused on molecular modeling, structure-based drug design and generative design

  • Advance current drug discovery process by co-developing augmented computational strategy for hit-finding through lead optimization

  • Foster an environment of innovation and entrepreneurship to build, integrate and apply computational tools and workflows

  • Provide hands-on computational chemistry guidance and support for drug discovery projects

  • Guide innovation around small molecule computational design and optimization

  • Collaborate closely with Research departments, especially Medicinal Chemistry, Discovery Biology, and Discovery Technologies as an integral part of our compound design team

  • Establish the Computational Chemistry strategy, including leveraging CROs and collaborators to drive our pipeline efficiently and effectively

  • Champion Cytokinetics' culture of embracing scientific excellence, agility, integrity with a sense of quality and collaboration

Qualifications

  • Ph.D. in Computational Chemistry, or a related discipline with an emphasis on Computational Chemistry

  • 12+ years of experience in the biotech or pharmaceutical industry and demonstrated impact on project progression

  • Capable of providing hands-on computational chemistry and modeling support for drug discovery projects with strong skills leveraging state-of-the-art software and approaches (e.g. MOE, Schrodinger tools, cloud computing, FEP and AlphaFold2)

  • Proven leadership experience in driving teams towards common scientific goals and leading scientific drug discovery-focused activities

  • Strong communication and interpersonal skills and project team experience working collaboratively with scientists and engineers

  • Strong foundational understanding of Medicinal Chemistry and DMPK principles

Additional Experience Highly Desirable:

  • Cheminformatics and fluency with a variety of data analysis tools

  • Programming skills in Python and/or R

  • Utilization of AI technologies towards Computational Chemistry including areas of hit-finding through lead optimization

  • Experience and/or familiarity with utilization of AI technologies to drive drug discovery

  • Big picture thinking with an enthusiasm to drive computational methods forward to help develop novel medicines for patients

#LI-ONSITE

Pay Range:

In the U.S., the hiring pay range for fully qualified candidates is $202,500-$236,250 per year. The base pay actually offered will take into account internal equity and also may vary depending on the candidate's geographic region, job-related knowledge, skills, and experience among other factors.

Our employees come from different backgrounds, and we celebrate those differences. We are looking for the best candidates for our open roles, but do not expect applicants to meet every qualification in order to be considered. If you are excited about what you could accomplish at Cytokinetics and believe you can add value to our team, we would love to hear from you.

Please review ourGeneral Data Protection Regulation (GDPR) policyPRIOR to applying.

Our passion is anchored in robust scientific thinking, grounded in integrity and critical thinking. We keep the patient front and center in all we do - all actions and decisions are in service of the patient and their caregivers. We champion integrity, ethics, doing the right thing, and being our best selves.

Fraud Warning: How to Identify Impersonated Cytokinetics Job Postings and Offers

Recently, there have been fraudulent employment offers being sent to candidates on behalf of Cytokinetics. Please be advised that all legitimate offers from Cytokinetics will come directly from our official email domain (Cytokinetics.com) and will only be made after completing a formal interview process.

Here are some ways to check for authenticity:

  • We do not conduct job interviews through non-standard text messaging applications

  • We will never request personal information such as banking details until after an official offer has been accepted and verified

  • We will never request that you purchase equipment or other items when interviewing or hiring

  • If you are unsure about the authenticity of an offer, or if you receive any suspicious communication, please contact us directly attalentacquisition@cytokinetics.com

Please visit our website at:www.cytokinetics.com

Cytokinetics is an Equal Opportunity Employer

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