Senior Computational Chemist - Hybrid & ML Drug Discovery

Placements24; Pretoria; Hybrid; ZAR 900,000 - 1,300,000; Full time

Benefits offered by this job

Health insurance

Hybrid work model

Professional development opportunities

Conferences and training

Wellness programs

Stock purchase plan options

Job summary

Placements24 in Pretoria is seeking a Senior Computational Chemist to advance drug discovery using quantum mechanics, MD, and AI/ML approaches. You will design novel candidates, optimize lead compounds, and collaborate across chemistry, biology, and computer science teams.

The role emphasizes mentorship, tool development, and staying at the forefront of computational chemistry. Hybrid work and access to leading software enable impactful research and patient outcomes.

Qualifications

• PhD in Computational Chemistry, Cheminformatics or related field.
• Minimum of 5 years post-doctoral or industry experience.
• Expertise in molecular modeling, QM/MM and MD simulations.
• Strong cheminformatics background including QSAR and descriptors.
• Proficiency in Python and libraries (RDKit, NumPy, SciPy).
• Experience with Schrödinger/OpenMM/GROMACS/Gaussian and ML frameworks.

Responsibilities

• Run quantum mechanical and molecular dynamics simulations for reactions and interactions.
• Apply cheminformatics for virtual screening and library design.
• Develop ML models for QSAR and ADMET in drug discovery.
• Collaborate with medicinal chemists to design novel molecules.
• Analyze simulation data and provide actionable insights.
• Contribute to tool development, workflows, and documentation.
• Stay current with advances in computational chemistry and AI in drug discovery.
• Present findings to teams and at conferences.
• Mentor junior computational chemists and support team growth.
• Maintain thorough documentation of methods and results.

Skills

Python

RDKit

NumPy

SciPy

QM/MM

Molecular modeling

Education

PhD in Computational Chemistry

Tools

Schrödinger

OpenMM

GROMACS

Gaussian

RDKit

TensorFlow

PyTorch

Job description

Placements24 in Pretoria is seeking a Senior Computational Chemist to advance drug discovery using quantum mechanics, MD, and AI/ML approaches. You will design novel candidates, optimize lead compounds, and collaborate across chemistry, biology, and computer science teams.

The role emphasizes mentorship, tool development, and staying at the forefront of computational chemistry. Hybrid work and access to leading software enable impactful research and patient outcomes.