Senior Scientist I Computational Chemistry

BioSpace; Worcester (MA); On-site; USD 65,000 - 90,000; Full time

Job summary

A leading company in pharmaceuticals is seeking a Senior Scientist I in Computational Chemistry to contribute to drug discovery and development. This role involves utilizing advanced computational techniques for the design and optimization of drug candidates, particularly macrocyclic peptides, and requires a strong background in computational methodologies and excellent collaboration skills.

Qualifications

• PhD with 0-3 years or BS with 8+ years in computational chemistry.
• Advanced user of quantum mechanics or molecular dynamics software.
• Experience with machine learning and coding in Python or C/C++.

Responsibilities

• Utilize advanced computational tools for designing and optimizing peptides.
• Drive computational model development within project teams.
• Contribute to the identification of new methodologies for drug candidates.

Skills

Computational modeling

Quantum mechanics

Molecular dynamics

Machine learning

Artificial intelligence

Python

C/C++

Education

PhD in computational chemistry or related field

Tools

QM software packages

MD software packages

Job description

Senior Scientist I Computational Chemistry

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Company Description

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 atwww.abbvie.com. Follow @abbvie onX,Facebook,Instagram,YouTube,LinkedInandTik 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 collaborativelydesign and progress candidates with higher probability of success intodevelopment and advise clinical formulation strategy. From candidate selection through clinical proof of concept and product launch, MPDD scientistswork 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 collaborativelywith 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 apply them to new compound design
• Contribute to the development of computational infrastructure by identification of novel tools and techniques
• Play a strong team player in a cross functional collaborative environment
• Demonstrate excellent communication skills and specifically
• Illustrate strong oral and written technical communications
• Promote design-driven and predict-first culture
• Educate and train colleagues on various computational tools and techniques
  

Qualifications

• Bachelors, Masters, or PhD with 8+ (BS), 5+ (MS), and 0-3 (PhD) years of experience in computational chemistry, computer science, biophysics, chemical engineering, or related field
• Knowledge in one or more areas of the computational chemistry discipline, such as quantum mechanics, molecular dynamics, structure-based design, ligand-based design, structure property relationship modeling, physicochemical property prediction
• Advanced user of QM or MD software packages. This may include open-source codes (GROMACS, OpenMM, LAMMPS) or commercial software (Schrodinger, OpenEye, MOE, etc).
• Ability to build and integrate computational models through combining different workflows while also modifying or improving workflow source codes as needed.
• Familiarity with machine learning or neural network packages including but not limited to Scikit-learn, Pytorch,
• Well versed in writing codes in Python, R, C/C++ etc.
  
  
  

Key Competencies

• Builds strong relationships with peers and cross functionally with partners outside of team to enable higher performance.
• Learns fast, grasps the "essence" and can change course quickly where indicated.
• Raises the bar and is never satisfied with the status quo.
• Creates a learning environment, open to suggestions and experimentation for improvement.
• Embraces the ideas of others, nurtures innovation and manages innovation to reality
  
  
  

Additional Information

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 ingood faith it will pay for this role at the time of this posting based on the job grade for this position. Individualcompensation paid within this range will depend on many factors including geographic location, and we may ultimatelypay 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/visioninsurance and 401(k) to eligible employees.
• This job is eligible to participate in our short-term incentive programs.
  
  
  

Note: No amount of payis considered to bewages 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 benefitsthat are allocable to a particular employee remains in the Company's sole and absolute discretion unless and until paid andmay be modified at the Companys 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.

US & Puerto Rico only - to learn more, visithttps://www.abbvie.com/join-us/equal-employment-opportunity-employer.html

US & Puerto Rico applicants seeking a reasonable accommodation, click here to learn more:

https://www.abbvie.com/join-us/reasonable-accommodations.html

Seniority level

• Seniority level

  Mid-Senior level

Employment type

• Employment type

  Full-time

Job function

• Job function

  Research, Analyst, and Information Technology

• Industries

  Internet News

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