Computational Molecular Design Data Science Jobs

About AbbVie

AbbVie's mission is to discover and deliver innovative medicines and solutions that solve serious health issues today and address the medical challenges of tomorrow. We strive to have a remarkable impact on people's lives across several key therapeutic areas including immunology, oncology and neuroscience - and products and services in our Allergan Aesthetics portfolio. For more information about AbbVie, please visit us at www.abbvie.com. Follow @abbvie on LinkedIn, Facebook, Instagram, X and YouTube.

The Molecular Profiling and Drug Delivery (MPDD) function within the Synthetic Molecule CMC organization is accountable for a broad range of deliverables across multiple stages of drug discovery and development. From virtual screening, lead generation, and lead optimization through candidate selection, MPDD scientists use state-of-the-art automation and computational tools, supported by expertise in biopharmaceutics, drug delivery, and solid-state chemistry, to collaboratively design and advance candidates with a higher probability of success into development and to inform clinical drug-delivery strategy. From candidate selection through clinical proof of concept and product launch, MPDD scientists work on cross-functional teams to identify the commercial solid form of the active pharmaceutical ingredient (API) and establish structure-property-performance correlations that help deliver robust commercial processes and align control strategies across drug substance and drug product. 

Computational chemists within AbbVie's MPDD organization partner across Development Sciences and Discovery Sciences in three key focus areas: molecular design and profiling, chemical transitions, and materials design across synthetic modalities. Their work supports the design and advancement of compounds, materials, and formulations with optimal developability properties from lead optimization through commercial development, aligned with the broader goal of advancing first-in-class and best-in-class clinical candidates. The team develops hierarchical modeling approaches that integrate physics-based atomistic methods, including molecular dynamics and quantum mechanics, with machine learning, artificial intelligence, and hybrid physics-informed AI/ML models across hardware platforms for precision in predictions. In close collaboration with medicinal chemists, data scientists, materials scientists, formulation scientists, engineers, and molecular modelers, the team embeds these tools into screening funnels across medicinal chemistry design cycles and preclinical and clinical drug-substance and drug-product development, while maintaining a strong partnership ecosystem to source and leverage external innovation. 

Job Description 

AbbVie's MPDD organization is seeking a highly motivated, talented, and creative scientific leader with deep expertise in computational chemistry for a Principal Scientist II position. This individual will help shape and advance the organization's computational sciences vision in alignment with AbbVie's broader R&D priorities and AI strategy. In this role, the successful candidate will collaboratively guide the identification, development, piloting, implementation, and eventual democratization of stage-appropriate computational models that leverage advanced computational techniques to enable the design and optimization of drug candidates across synthetic modalities. The ideal candidate will bring a strong record of project impact, capability development, and external partnership building across the mid- to late-stage discovery process, with expertise in quantum mechanics, atomistic molecular simulations, including molecular dynamics, and AI/machine learning. Prior experience mentoring early- and mid-career scientists in matrixed and/or direct-reporting relationships is also expected. 

Responsibilities 

• Partner with project teams across Discovery and Early Development to establish quantitative objectives for lead optimization and de-risking from candidate nomination through candidate selection. 

• Provide scientific leadership in applying computational chemistry approaches to molecular design and profiling and, more broadly, to chemical transitions and materials design across synthetic modalities. 

• Guide computational chemistry team members in designing and executing benchmarking studies to evaluate model performance, applicability, and limitations. 

• Clearly communicate the rationale for selecting specific computational models and workflows, including their relevance to project objectives and stage-appropriate applications. 

• Lead the development, implementation, and continuous improvement of a cohesive portfolio of internal computational models and workflows that address AbbVie's small-molecule and synthetic-modality needs. 

• Apply physics-based computational methods, including quantum mechanics and atomistic molecular simulations, as well as machine learning, artificial intelligence, and hybrid physics-informed AI/ML approaches to support drug discovery and development. 

• Collaborate with medicinal chemists, data scientists, materials scientists, formulation scientists, engineers, molecular modelers, and other cross-functional partners to integrate computational tools into design and screening workflows. 

• Proactively provide expert advice, technical guidance, and shared knowledge to direct reports, peers, project teams, and senior leaders. 

• Identify emerging scientific trends from internal and external sources and incorporate relevant opportunities into functional objectives and longer-term computational sciences strategies. 

• Lead or support the identification, development, piloting, implementation, and democratization of computational capabilities across appropriate discovery and development workflows. 

• Present program updates, research strategies, and scientific recommendations to functional and cross-functional leaders, project teams, and external partners. 

• Maintain awareness of emerging literature, technologies, and scientific advances in computational chemistry, data science, and AI/ML, and translate relevant developments into actionable research opportunities. 

• Prepare and deliver concise scientific presentations, publications, conference abstracts, and other scientific disclosures within and outside AbbVie. 

• Build and maintain strong relationships with external collaborators and partners to source, evaluate, and leverage external innovation. 

• Participate in internal and external initiatives and working groups to influence scientific thinking, approaches, and standards in computational medicinal chemistry. 

• Ensure compliance with all applicable AbbVie policies and procedures. 

Qualifications 

• Bachelor's degree or equivalent education in chemistry, computational chemistry, pharmaceutical sciences, chemical engineering, computer science, or a related scientific field, with typically 16+ years of related work experience; Master's degree or equivalent education, with typically 14+ years of related work experience; or a PhD in chemistry, computational chemistry, pharmaceutical sciences, chemical engineering, computer science, or a related field, with typically 8+ years of related work experience. 

• Extensive knowledge and experience applying computational chemistry and data science approaches to medicinal chemistry, drug discovery, and molecular optimization. 

• Extensive knowledge and experience with modern computational methods, including quantum mechanics, molecular dynamics, atomistic molecular simulations, machine learning, artificial intelligence, and/or hybrid physics-informed AI/ML approaches. 

• Demonstrated experience developing, evaluating, and applying computational models and workflows across multiple stages of the drug discovery and development process. 

• Experience establishing model performance benchmarks, defining domains of applicability, and communicating model limitations and appropriate use to multidisciplinary project teams. 

• Demonstrated ability to translate complex computational concepts and scientific results into clear, actionable recommendations for technical and nontechnical audiences. 

• Experience leading multiple complex research programs, initiatives, or capability-development activities in a matrixed and/or direct-reporting environment. 

• Demonstrated experience mentoring and developing early- and mid-career scientists and fostering a collaborative, inclusive, and innovative team environment. 

• Strong analytical and problem-solving skills, with the ability to think critically and creatively and develop solutions independently and collaboratively with internal and external experts. 

• Highly organized, self-directed, and able to prioritize resources and deliver results across multiple simultaneous programs. 

• Demonstrated ability to identify emerging technologies, assess their potential value, and guide their adoption to achieve project and functional objectives. 

• Strong written and verbal communication skills, including experience presenting scientific strategies and results to senior leaders, cross-functional teams, and external partners. 

• A record of scientific contributions through publications, conference presentations, abstracts, patents, or other appropriate scientific disclosures is preferred. 

Applicable only to applicants applying to a position in any location with pay disclosure requirements under state or local law: 

• The compensation range described below is the range of possible base pay compensation that the Company believes in good faith it will pay for this role at the time of this posting based on the job grade for this position. Individual compensation paid within this range will depend on many factors including geographic location, and we may ultimately pay more or less than the posted range. This range may be modified in the future. 
• We offer a comprehensive package of benefits including paid time off (vacation, holidays, sick), medical/dental/vision insurance and 401(k) to eligible employees.
• This job is eligible to participate in our long-term incentive programs. 

Note: No amount of pay is considered to be wages or compensation until such amount is earned, vested, and determinable. The amount and availability of any bonus, commission, incentive, benefits, or any other form of compensation and benefits that are allocable to a particular employee remains in the Company's sole and absolute discretion unless and until paid and may be modified at the Company's sole and absolute discretion, consistent with applicable law.

AbbVie is an equal opportunity employer and is committed to operating with integrity, driving innovation, transforming lives and serving our community. Equal Opportunity Employer/Veterans/Disabled. 

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