Consultant Scientist, Computer Aided Drug Design

Psivant Therapeutics

Consultant computational medicinal chemist advancing PsiThera’s AI-driven small-molecule therapeutics. Applying molecular simulations, CADD, and machine learning from hit identification through lead optimization.

Posted 8/4/2026contractWatertown • Massachusetts • 🇺🇸 United StatesMid-LevelSenior💰 $150,000 - $185,000 per yearWebsite

Core Competencies

Role fit

Core Competencies

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Expertise in computational chemistry and drug design, with a strong focus on small molecule therapeutics, AI/ML applications, and collaboration in multidisciplinary teams. Proven ability to lead projects from target selection through clinical candidate nomination while mentoring junior scientists.

Highest-signal resume keywords

PhD In Computational ChemistryComputer-Aided Drug Design (CADD)Molecular Simulation Packages (AMBER, OpenMM, NAMD, Gromacs)Scientific Programming (Python, R, C++)Data Science And Machine Learning Tools (Scikit-Learn, PyTorch)

ATS Keywords

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Applicant Tracking System Keywords

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Hard Skills

Computational AnalysisDrug DiscoveryHit IdentificationLead OptimizationPhysics-Based SimulationAI/ML ConceptsTarget SelectionDruggability AnalysisClinical Candidate NominationMentoring

Soft Skills

Excellent CommunicationCollaboration SkillsOrganizational SkillsAttention To DetailPassion For Learning

Industry Keywords

BiotechPharmaPeer-Reviewed PublicationsInventorship StatusCross-Functional Projects

Tech Stack

Tools & technologies

PythonPyTorchScikit-Learn

About the role

Key responsibilities & impact

Design small molecule and related-modality therapeutics using structural, simulation, ML, and assay data
Lead computational analysis and design activities on cross-functional drug discovery projects
Apply computational tools and medicinal chemistry knowledge across target selection, druggability analysis, hit identification, hit-to-lead, lead optimization, and clinical candidate nomination
Collaborate with the computational development team to align platform application development and R&D priorities
Develop modifications and improvements to internal applications and physics-based simulation capabilities
Assess the fidelity and accuracy of calculations
Train and mentor team members on modeling and AI/ML concepts
Analyze simulation and AI/ML results, derive actionable hypotheses, and communicate findings
Report to the Senior Director of CADD and collaborate with experimental medicinal chemistry, structural biology, and application engineering teams

Requirements

What you’ll need

PhD in computational chemistry, organic or physical chemistry, physics, or a closely related field
Minimum 5 years of computer-aided drug design (CADD) or related biotech/pharma experience
Experience advancing small-molecule drug discovery from target tractability and hit identification through lead optimization
Demonstrated through peer-reviewed publications and inventorship status on patent applications
Experience and understanding of physics-based, AI/ML, and generative computational approaches to drug discovery
Excellent communication and collaboration skills in a multidisciplinary environment
Excellent organizational skills and attention to detail
Passion for learning new concepts and technologies
Proficiency in scientific programming, such as Python, R, or C++
Proficiency in molecular simulation packages, such as AMBER, OpenMM, NAMD, or Gromacs
Proficiency in data science and machine learning tools, such as scikit-learn or PyTorch
Experience mentoring interns, co-ops, and junior scientists

Benefits

Comp & perks

Equal Opportunity Employer committed to fostering an inclusive and diverse workplace