Senior Computational Chemist

Humanwell Pharmaceutical US, Inc.; Roodepoort; On-site; ZAR 600,000 - 800,000; Full time

Job summary

A pharmaceutical research company is seeking a full-time computational chemist to lead projects in medicinal chemistry. The ideal candidate will have a PhD in a related field and expertise in computational chemistry principles, machine learning, and the ability to collaborate within interdisciplinary teams. You will assist in drug design using various computational tools and methods, while also mentoring team members and fostering innovation to enhance drug discovery capabilities.

Qualifications

• PhD in Chemistry, Computational Chemistry, Chemical Engineering or a related field.
• Working knowledge of computational chemistry software and lab equipment.

Responsibilities

• Assist medicinal chemistry in compound design using computational methods.
• Evaluate and integrate software tools to improve workflows.
• Design and apply machine learning models for screening molecules.
• Predict and design proteins/antibodies to support biologics discovery.
• Provide chemical space visualizations for medicinal chemists.
• Collaborate with interdisciplinary teams and external partners.
• Promote innovation in computational chemistry strategies.
• Mentor team members on computational tools and best practices.

Skills

Computational chemistry principles

Machine learning

Molecular docking

Molecular dynamics

Quantum mechanics

Deep learning

Visualization techniques

Education

PhD in Chemistry or related field

Tools

AutoDock Vina

MOE

AMBER

GROMACS

AlphaFold

Job description

Overview

Job Summary: This full-time computational chemist will guide medicinal chemistry projects in a pharmaceutical industry with advanced knowledge of computational chemistry principles, concepts, and practices and the ability to work effectively both independently and as part of a drug discovery team.

Drug Discovery team of Humanwell Pharmaceutical US consists of medicinal chemists, biologists, and computational chemists, who employ state of the art capabilities to drive a drug design. The successful candidate will be able to effectively communicate the results of modeling studies to non-experts and to work in a multidisciplinary team environment.

About us: Humanwell Pharmaceutical US, Inc. is a St Louis, MO-based pharmaceutical research and development company that focuses on the research and development of novel therapeutics to address unmet medical needs. At Humanwell, we work towards improving patients\' quality of life and are committed to creating a happier and healthier world. Our company operates in a fast-paced environment and collaborates significantly with international organizations and cross-functional teams.

Key Responsibilities

1. Assist medicinal chemistry team in compound design by selecting and applying the most suitable computational methods—including physics-based approaches such as molecular docking, molecular dynamics simulations, quantum mechanics calculations, and free energy calculations, as well as AI-driven techniques such as de novo molecule generation, and chemical properties prediction —across various stages of the drug discovery process.
2. Evaluate and integrate cutting-edge commercial and open-source software tools (e.g., AutoDock Vina, MOE, AMBER, GROMACS, VM2) to establish and continuously improve computational methods and workflows.
3. Design, develop, and apply machine learning and deep learning models to efficiently screen virtual libraries of molecules, design novel molecules, and predict important chemical and biological properties to guide the successful discovery of small molecule therapeutics.
4. Use approaches such as homology modeling, de novo design algorithms, and advanced tools such as AlphaFold to predict and design the structures of antibodies, peptides, and proteins to support biologics discovery and engineering.
5. Provide detailed and informative chemical space visualizations to help medicinal chemists understand structural diversity, clustering patterns, and relationships between compounds and explore novel ideas using t-SNE or PCA plots.
6. Collaborate with cross-functional teams and external partners by integrating computational insights into interdisciplinary planning meetings, identifying academic and biotech collaborators, and refining modeling strategies based on real-time feedback from chemistry and biology teams.
7. Promote innovation by monitoring advancements in computational chemistry, proposing and implementing new strategies internally to strengthen our drug discovery capabilities.
8. Mentor and train other team members on computational tools and develop training materials, SOPs, and best-practice documents to support knowledge transfer and team development.

Required Qualifications and Skills

1. PhD in Chemistry, Computational Chemistry, Chemical Engineering or a related field.
2. Must have working knowledge of all the software, tools and lab equipment as described in the above job description to perform these tasks.