Senior Scientist I Computational Chemistry

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 - immunology, oncology, neuroscience, and eye care - and products and services in our Allergan Aesthetics portfolio. For more information about AbbVie, please visit us at www.abbvie.com. Follow @abbvie on X, Facebook, Instagram, YouTube, LinkedIn and Tik Tok.

Job Description

The Molecular Profiling and Drug Delivery (MPDD) function within the Small Molecule CMC organization is accountable for a broad range of deliverables across various stages of drug discovery and development. During virtual screening/lead generation/optimization and through candidate selection, MPDD scientists utilize state of the art automation and computational tools supported by expertise in biopharmaceutics, drug delivery, and solid-state chemistry to collaboratively design and progress candidates with higher probability of success into development and advise clinical formulation strategy. From candidate selection through clinical proof of concept and product launch, MPDD scientists work in cross functional teams to identify the commercial solid form of the active pharmaceutical ingredient (API) and establish structure-property-performance correlations to help deliver robust commercial processes and align control strategies across drug substance and product. They also transition drug substance isolation processes and relevant physical characterization methods to commercial manufacturing sites and work within teams to ensure successful regulatory submissions.

Computational chemists within AbbVie's MPPD organization work collaboratively with other functions within Development Sciences and Discovery Sciences across two focus areas: Molecular design and profiling, and formulation design across modalities, including small molecules, peptides, and large molecules, towards the design and progression of compounds and formulations with optimal developability properties, towards the overall vision of advancing first-in-class and best-in-class clinical candidates. Computational chemists focus on developing hierarchical modeling approaches, including physics-based atomistic modeling, encompassing Molecular Dynamics (MD) and Quantum Mechanics (QM), Machine learning (ML)/Artificial Intelligence (AI) and hybrid models based on Physics-ML/AI approaches. Computational chemists also collaborate seamlessly with medicinal chemists, data scientists, material scientists, and molecular modelers to incorporate these models in project screening funnels and medicinal chemistry design cycle.

Job Description

AbbVie's MPDD organization is seeking a highly motivated, talented, and creative scientist with experience and expertise in computational chemistry for a Senior Scientist position. This person will make key contributions towards enablement of our modeling vision. Specifically, the person will be working collaboratively with discovery colleagues to develop stage-appropriate computational models using advanced computational techniques to enable design and optimization of oral and developable macrocyclic peptides. The ideal candidate should possess an advanced degree in computational chemistry with a strong background in the area such as quantum mechanics, atomistic molecular simulations (molecular dynamics) and AI/machine learning.

Responsibilities

• In collaboration with Discovery Research and Development Sciences project teams, utilize advanced computational tools towards the design, optimization, and profiling of macrocyclic peptides, large and small molecule drug candidates
• Advance our peptide and large molecule computational chemistry capabilities through innovation and implementation of new methodologies and workflows towards capturing key developability properties such as permeability, stability, and solubility. Examples include, but are not limited to, utilization of molecular simulations/QM approaches, coupled with AI/ML approaches, to predict dynamic molecular conformations and stability from macrocyclization and residue modifications, towards their impact on Absorption, Distribution, Metabolism, and Excretion (ADME) properties and Chemistry, Manufacturing and Controls (CMC) properties.
• Serve as a lead computational scientist on project teams and drive the development and implementation of appropriate computational models within projects to support various aspects of drug discovery and drug development.
• Generate hypotheses for compound property improvement and