Computational Chemist - Drug Discovery

Placements24; Pretoria; On-site; ZAR 900,000 - 1,800,000; Full time

Benefits offered by this job

Relocation assistance may be available

Professional development opportunities

Competitive salary and benefits

Job summary

Placements24 seeks a highly motivated Computational Chemist to join its drug discovery team in Pretoria. The role focuses on molecular modeling, docking, and cheminformatics to accelerate lead optimization and the identification of novel drug candidates.

The ideal candidate will hold a PhD with 4+ years of experience, be proficient in Schrodinger/MOE/GROMACS/AMBER and skilled in Python for workflow automation.

Qualifications

• PhD in Computational Chemistry, Cheminformatics, Theoretical Chemistry or related field.
• Minimum of 4 years of experience in computational chemistry applied to drug discovery.
• Proficient with computational software like Schrodinger, MOE, GROMACS or AMBER.
• Strong grasp of molecular mechanics, quantum mechanics and statistical mechanics.
• Experience with virtual screening, pharmacophore modelling and QSAR.
• Scripting skills (Python, Perl) for automation and data analysis.

Responsibilities

• Use molecular modeling, docking and simulations to predict ligand–protein interactions.
• Perform virtual screening of large compound libraries to identify hits.
• Apply cheminformatics tools for SAR studies and library design.
• Collaborate with medicinal chemists to design novel molecules with better properties.
• Develop computational workflows to streamline drug discovery processes.
• Analyze complex data and generate reports for project teams.
• Stay updated with advances in computational chemistry and drug discovery.
• Evaluate and implement new software and methodologies.
• Contribute to IP through patents and publications.
• Maintain thorough records and project documentation.

Education

PhD in Computational Chemistry or related field

Tools

Schrodinger Suite

MOE

GROMACS

AMBER

Job description

About the Role

Our client, a leading pharmaceutical research organization, is seeking a highly motivated Computational Chemist to join their innovative drug discovery team in Pretoria. This role is instrumental in leveraging computational methods to accelerate the identification and optimization of novel drug candidates. You will be responsible for applying advanced computational techniques, including molecular modeling, virtual screening, and cheminformatics, to guide synthetic chemistry efforts and support lead optimization programs. The ideal candidate possesses a strong background in theoretical chemistry, computational modeling, and a deep understanding of drug discovery processes. Join our Pretoria-based team and contribute to developing life-changing medicines.

Key Responsibilities

• Utilize molecular modeling, docking, and simulation techniques to predict ligand-protein interactions and explore binding mechanisms.
• Perform virtual screening of large compound libraries to identify potential hit compounds for therapeutic targets.
• Apply cheminformatics tools and methodologies for compound analysis, library design, and structure-activity relationship (SAR) studies.
• Collaborate closely with medicinal chemists to design novel molecules with improved pharmacological properties.
• Develop and implement computational workflows to streamline the drug discovery process.
• Analyze and interpret complex computational data, generating reports and presentations for project teams and management.
• Stay current with the latest advancements in computational chemistry, cheminformatics, and drug discovery.
• Evaluate and implement new computational software and methodologies.
• Contribute to the intellectual property through patent filings and publications.
• Maintain accurate records of all computational work and contribute to project documentation.

Requirements

• Ph.D. in Computational Chemistry, Cheminformatics, Theoretical Chemistry, or a related field.
• Minimum of 4 years of experience in computational chemistry applied to drug discovery.
• Proficiency in computational chemistry software packages such as Schrodinger Suite, MOE, GROMACS, AMBER, or similar.
• Strong understanding of molecular mechanics, quantum mechanics, and statistical mechanics principles.
• Experience with virtual screening, pharmacophore modeling, and QSAR.
• Proficiency in scripting languages (e.g., Python, Perl) for workflow automation and data analysis.
• Knowledge of drug discovery processes and principles is essential.
• Excellent analytical and problem-solving skills, with the ability to interpret complex computational results.
• Strong communication and presentation skills, with the ability to convey technical information effectively.
• Experience with large-scale data analysis and machine learning techniques in a cheminformatics context is a plus.
• Ability to work effectively in a fast-paced, collaborative research environment.

Benefits

• Our client offers a competitive salary, excellent health and wellness benefits, and a retirement savings plan.
• Employees have access to advanced computational resources and opportunities for professional development, including attending leading scientific conferences.
• Working in Pretoria provides a unique opportunity to impact global health through innovative drug discovery.
• We cultivate a dynamic research culture that values collaboration, scientific rigor, and personal growth.
• This role includes generous paid leave and opportunities for internal advancement.
• Relocation assistance may be available for highly qualified candidates.