Computational Drug Discovery Scientist

Allied Clinical Management GmbH; Leverkusen; Hybrid; EUR 70,000 - 110,000; Full time

Benefits offered by this job

Flexible remote/hybrid work

6- to 12-month staffing assignment

Competitive remuneration

Job summary

Allied Clinical Management GmbH is seeking an experienced Computational Chemist for an assignment in Leverkusen. You will drive drug discovery through SAR analysis, QSAR/ML model development, and virtual screening, leveraging Schrödinger LiveDesign and MD workflows.

The role involves collaboration with multidisciplinary teams to translate computational results into actionable compound design and lead optimization strategies. Flexible remote/hybrid setup offered.

Qualifications

• Advanced degree (MSc or PhD) in Computational Chemistry, Chemistry, Cheminformatics, Pharmaceutical Sciences, or related field.
• Hands-on experience in computational chemistry within pharmaceutical drug discovery or closely related field.
• Practical experience using Schrödinger LiveDesign, including project setup, management, and model integration.
• Strong knowledge of SAR analysis, QSAR modeling, machine learning, and virtual screening.
• Experience with structure-based drug design and rational molecular modeling.
• Practical experience performing Free Energy Perturbation calculations, ideally using Schrödinger FEP+ or comparable tools.
• Hands-on experience conducting and analyzing molecular dynamics simulations.
• Familiarity with Schrödinger Maestro, Glide, Desmond, or equivalent software.
• Programming and data analysis skills, particularly Python, are advantageous.
• Strong analytical skills, scientific curiosity, and the ability to work collaboratively within interdisciplinary research teams.

Responsibilities

• Analyze SAR data to identify opportunities for compound optimization.
• Design and develop QSAR and ML models to predict molecular properties and biological activity.
• Perform virtual screening to identify and prioritize promising compounds for drug discovery programs.
• Propose and optimize novel chemical structures based on computational predictions and experimental findings.
• Set up, configure, and manage projects within Schrödinger LiveDesign.
• Integrate computational models and predictive workflows into LiveDesign to support collaborative molecular design.
• Apply structure-based drug design and rational molecular modeling techniques to support lead identification and optimization.
• Perform and interpret Free Energy Perturbation (FEP) calculations to evaluate relative binding affinities.
• Conduct molecular dynamics (MD) simulations to investigate protein-ligand interactions and molecular behavior.
• Work closely with medicinal chemists and other scientific stakeholders to translate computational findings into actionable compound design recommendations.
• Present and communicate computational results to multidisciplinary project teams.

Skills

SAR analysis

QSAR modeling

Machine learning

Virtual screening

Structure-based drug design

FEP+

Molecular dynamics

Molecular modeling

Python

Data analysis

Education

MSc or PhD in Computational Chemistry or related field

Tools

Schrödinger LiveDesign

Maestro

Glide

Desmond

Job description

We are recruiting an experienced Computational Chemist / Computational Drug Discovery Scientist (m/f/d) for an exciting assignment in Leverkusen.

In this role, you will contribute to pharmaceutical drug discovery and lead optimization by combining computational chemistry, molecular modeling, machine learning, and data-driven molecular design.

A central aspect of the position is the use of Schrödinger LiveDesign , including the setup and management of LiveDesign projects and the integration of predictive computational models to support medicinal chemistry research.

You will collaborate with multidisciplinary research teams to analyze structure-activity relationships (SAR), identify promising compounds, and propose new or improved molecular structures.

Key Responsibilities

• Analyze and interpret structure-activity relationship (SAR) data to identify opportunities for compound optimization.
• Design and develop QSAR and machine learning (ML) models to predict molecular properties and biological activity.
• Perform virtual screening to identify and prioritize promising compounds for drug discovery programs.
• Propose and optimize novel chemical structures based on computational predictions and experimental findings.
• Set up, configure, and manage projects within the Schrödinger LiveDesign platform.
• Integrate computational models and predictive workflows into LiveDesign to support collaborative molecular design.
• Apply structure-based drug design and rational molecular modeling techniques to support lead identification and optimization.
• Perform and interpret Free Energy Perturbation (FEP) calculations to evaluate relative binding affinities.
• Conduct molecular dynamics (MD) simulations to investigate protein-ligand interactions and molecular behavior.
• Work closely with medicinal chemists and other scientific stakeholders to translate computational findings into actionable compound design recommendations.
• Present and communicate computational results to multidisciplinary project teams.

Your Profile

• Advanced degree (MSc or PhD) in Computational Chemistry, Chemistry, Cheminformatics, Pharmaceutical Sciences, or a related scientific discipline.
• Demonstrable hands-on experience in computational chemistry within pharmaceutical drug discovery or a closely related field.
• Practical experience using Schrödinger LiveDesign , including project setup, management, and model integration.
• Strong knowledge of SAR analysis, QSAR modeling, machine learning, and virtual screening.
• Experience with structure-based drug design and rational molecular modeling.
• Practical experience performing Free Energy Perturbation calculations, ideally using Schrödinger FEP+ or comparable tools.
• Hands-on experience conducting and analyzing molecular dynamics simulations.
• Familiarity with molecular modeling tools such as Schrödinger Maestro, Glide, Desmond, or equivalent software.
• Programming and data analysis skills, particularly Python, are advantageous.
• Strong analytical skills, scientific curiosity, and the ability to work collaboratively within interdisciplinary research teams.

What We Offer

• An opportunity to contribute to pharmaceutical research and drug discovery projects.
• A technically challenging assignment involving advanced computational chemistry and molecular design technologies.
• Flexible remote/hybrid working arrangements in coordination with the project team.
• A 6-12 month employment assignment through an established staffing partner (Allied Clinical Management GmbH).
• Competitive remuneration based on qualifications and relevant experience.

Interested?

We welcome applications from computational chemists and computational drug discovery scientists with relevant hands-on experience in Schrödinger LiveDesign and molecular modeling.