Services
Services
Molecular Modeling for Biologics Development
Molecular Modeling for Biologics Development
Predict risks, inform formulation, and reduce trial and error before you enter the lab.
From AI-guided excipient prediction over formulation development to predictive stability modeling, we turn antibodies, viruses and viral vectors and other complex ATMPs into stable products. Please also change this in Michael´s quote on our mission on that website
Why molecular modeling matters
Why molecular modeling matters
Molecular modeling is one of our critical tools for early risk assessment and formulation strategy development. Combined with our benchmarking capabilities, formulation expertise, and machine learning tools, it enables structure-based predictions that identify liability hotspots, aggregation risks, and solubility issues while supporting faster, smarter, and more targeted development approaches.
Rather than relying solely on experimental trial and error, molecular modeling allows you to understand your molecule's behavior and predict potential challenges before committing valuable material and time to laboratory work. This computational foundation becomes especially valuable when working with complex biologics where traditional platform approaches may not apply and where material is precious.
Molecular modeling is one of our critical tools for early risk assessment and formulation strategy development. Combined with our benchmarking capabilities, formulation expertise, and machine learning tools, it enables structure-based predictions that identify liability hotspots, aggregation risks, and solubility issues while supporting faster, smarter, and more targeted development approaches.
Rather than relying solely on experimental trial and error, molecular modeling allows you to understand your molecule's behavior and predict potential challenges before committing valuable material and time to laboratory work. This computational foundation becomes especially valuable when working with complex biologics where traditional platform approaches may not apply and where material is precious.
Partner with Leukocare for tailored, data‑driven solutions that bring your biologics closer to patients.
Let’s Build the Right Formulation — Together
Let’s Build the Right Formulation — Together
Partner with Leukocare for tailored, data‑driven solutions that bring your biologics closer to patients.
Let’s Build the Right Formulation — Together
Partner with Leukocare for tailored, data‑driven solutions that bring your biologics closer to patients.
Let’s Build the Right Formulation — Together
Partner with Leukocare for tailored, data‑driven solutions that bring your biologics closer to patients.
Let’s Build the Right Formulation — Together
What you get
Our molecular modeling approach provides comprehensive computational insights that directly inform experimental design and formulation strategy development:
From AI-guided excipient prediction over formulation development to predictive stability modeling, we turn antibodies, viruses and viral vectors and other complex ATMPs into stable products. Please also change this in Michael´s quote on our mission on that website
Our approach provides a consolidated readout that is practical,
actionable and designed to accelerate decision-making.
Instead of generic risk notes, you receive outputs that can directly inform
experimental design, development priorities and clinical planning:
text for spacing
Let’s Build the Right Formulation — Together
Partner with Leukocare for tailored, data‑driven solutions that bring your biologics closer to patients.
Let’s Build the Right Formulation — Together
Partner with Leukocare for tailored, data‑driven solutions that bring your biologics closer to patients.
text for spacing
How it works - integrated methodology
3D Structural Simulation - We perform comprehensive structural simulations of proteins, conjugates, and engineered formats to understand molecular behavior under various conditions. Our simulations reveal potential interaction sites, conformational flexibility, and structural vulnerabilities that directly impact formulation success and stability performance.
Related capability: Developability Assessment
Risk Profiling for Typical cQAs - Our systematic modeling approach evaluates risks for critical quality attributes such as aggregation, deamidation, oxidation, and solubility through advanced computational methods including surface hydrophobicity mapping, charge distribution analysis, and molecular interaction predictions.
Related capability: Forced Degradation Studies
Comparison Against Proprietary Formulation Databases - We benchmark your molecule against our extensive databases containing structural and formulation information from hundreds of successful biologic products, providing valuable context for risk assessment and identifying proven formulation strategies for similar molecular characteristics.
Explore: Formulation Development Services
Machine Learning-Based Excipient Prediction - Our sophisticated predictive models suggest optimal excipient combinations based on molecular structure and formulation context. These models are continuously refined with new experimental data and successful formulation outcomes to improve accuracy and reliability over time.
Manufacturability & administrability - We analyze adsorption, pH-jump effects, high-concentration viscosity and container-closure interactions to ensure that what looks feasible in silico also works in practice. This step bridges stability with usability.
Related service: Primary Packaging Assessment
Who it`s ideal for?
This service is especially valuable for teams seeking to minimize trial-and-error approaches and accelerate formulation development through computational insights and structure-based predictions. Our modeling capabilities are particularly beneficial for programs with limited material availability or tight development timelines.
It applies across monoclonal antibodies, bispecific antibodies, antibody-drug conjugates, fusion proteins, engineered biologics, and other complex therapeutic proteins requiring sophisticated structure-based formulation strategies and mechanistic understanding of molecular behavior.
Whether you're identifying molecular incompatibilities early in development, predicting potential stability issues, supporting rational excipient selection, or developing formulation hypotheses for experimental validation, our modeling provides the computational foundation for targeted, efficient development approaches.
Why partner with Leukocare?
At Leukocare, we apply molecular modeling from day one of your project with a comprehensive approach that integrates 3D structural simulations, proprietary in-house databases, and machine learning predictions to provide formulation scientists with actionable insights long before laboratory work begins. This systematic computational approach minimizes trial-and-error experimentation while supporting both developability assessments and formulation development programs.
Our modeling capabilities extend far beyond basic structure prediction, incorporating experimental validation with computational insights to build robust predictive models that continuously improve with each project. We understand that successful modeling requires both computational sophistication and practical formulation experience, which is why our team combines both expertise areas seamlessly.
The integration of our modeling work with downstream experimental activities ensures that computational predictions translate into practical formulation solutions, creating a seamless bridge between theoretical understanding and practical implementation.
See: Pre-formulation Studies and Stability Studies
We provide actionable outputs, not just
observations. Our team integrates
structural biology, data science
and formulation development to deliver a single coherent story—risk scores, liabilities and
hypotheses that directly inform design of
experiments and decision points. Beyond
assessment, we offer connected services
so your program can move seamlessly into
optimization, extended stability packages
and small-scale non-GMP manufacturing
without losing momentum.
See: Non-GMP Processing &
Let’s Build the Right Formulation — Together
We model monoclonal antibodies, bispecific formats, antibody-drug conjugates, fusion proteins, enzymes, therapeutic peptides, and other engineered biologics, with specialized capabilities for complex conjugates and novel protein architectures.
Let’s Build the Right Formulation — Together
We model monoclonal antibodies, bispecific formats, antibody-drug conjugates, fusion proteins, enzymes, therapeutic peptides, and other engineered biologics, with specialized capabilities for complex conjugates and novel protein architectures.
Proof and Resources
Explore our developability expertise through our webinars
New Publication
Identification of relevant analytical methods for adeno-associated virus stability assessment during formulation development
Read it now!
New Webinar
Smart Drug Product Development: Rational formulation designs for highly concentrated biologics
Wednesday, June 25, 2025 · 4:00 p.m. Amsterdam (GMT +2:00)
Latest News
Jun 30, 2025
Identification of relevant analytical methods for adeno-associated virus stability assessment during formulation development
Formulation of adeno-associated viral (AAV) vectors requires analytical methods that are predictive of stability, use minimal material, and allow high-throughput testing—criteria that are often difficult to meet. This exploratory study assessed several analytical techniques for their ability to predict or indicate AAV stability. Two methods emerged as particularly promising: extrinsic differential scanning fluorimetry with SYBR Gold for genome release detection, and nano differential scanning fluorimetry for capsid stability. Size-exclusion chromatography with multi-angle light scattering and UV was also effective for monitoring particle size and genome load.
Oct 12, 2022
Efficient stabilization of therapeutic hepatitis B vaccine components by amino-acid formulation maintains its potential to break immune tolerance
JHEP Reports. 2023 Feb; 5(2): 100603
SACHERL J. ET AL: Efficient stabilization of therapeutic hepatitis B vaccine components by amino-acid formulation maintains its potential to break immune tolerance
Nov 9, 2018
Rentschler Biopharma SE / LEUKOCARE AG/ Informa Pharma Intelligence
Rentschler Biopharma SE / LEUKOCARE AG/ Informa Pharma Intelligence
"2018 Survey- Formulation in the Drug Product Development Process": 2018 Survey ‘Formulation in the Drug Product Development Process’, based on research from Informa Pharma Intelligence
Apr 20, 2010
Jun 30, 2025
Identification of relevant analytical methods for adeno-associated virus stability assessment during formulation development
Formulation of adeno-associated viral (AAV) vectors requires analytical methods that are predictive of stability, use minimal material, and allow high-throughput testing—criteria that are often difficult to meet. This exploratory study assessed several analytical techniques for their ability to predict or indicate AAV stability. Two methods emerged as particularly promising: extrinsic differential scanning fluorimetry with SYBR Gold for genome release detection, and nano differential scanning fluorimetry for capsid stability. Size-exclusion chromatography with multi-angle light scattering and UV was also effective for monitoring particle size and genome load.
Oct 12, 2022
Efficient stabilization of therapeutic hepatitis B vaccine components by amino-acid formulation maintains its potential to break immune tolerance
JHEP Reports. 2023 Feb; 5(2): 100603
SACHERL J. ET AL: Efficient stabilization of therapeutic hepatitis B vaccine components by amino-acid formulation maintains its potential to break immune tolerance
Nov 9, 2018
Rentschler Biopharma SE / LEUKOCARE AG/ Informa Pharma Intelligence
Rentschler Biopharma SE / LEUKOCARE AG/ Informa Pharma Intelligence
"2018 Survey- Formulation in the Drug Product Development Process": 2018 Survey ‘Formulation in the Drug Product Development Process’, based on research from Informa Pharma Intelligence
Apr 20, 2010
Jun 30, 2025
Identification of relevant analytical methods for adeno-associated virus stability assessment during formulation development
Formulation of adeno-associated viral (AAV) vectors requires analytical methods that are predictive of stability, use minimal material, and allow high-throughput testing—criteria that are often difficult to meet. This exploratory study assessed several analytical techniques for their ability to predict or indicate AAV stability. Two methods emerged as particularly promising: extrinsic differential scanning fluorimetry with SYBR Gold for genome release detection, and nano differential scanning fluorimetry for capsid stability. Size-exclusion chromatography with multi-angle light scattering and UV was also effective for monitoring particle size and genome load.
Oct 12, 2022
Efficient stabilization of therapeutic hepatitis B vaccine components by amino-acid formulation maintains its potential to break immune tolerance
JHEP Reports. 2023 Feb; 5(2): 100603
SACHERL J. ET AL: Efficient stabilization of therapeutic hepatitis B vaccine components by amino-acid formulation maintains its potential to break immune tolerance
Nov 9, 2018
Rentschler Biopharma SE / LEUKOCARE AG/ Informa Pharma Intelligence
Rentschler Biopharma SE / LEUKOCARE AG/ Informa Pharma Intelligence
"2018 Survey- Formulation in the Drug Product Development Process": 2018 Survey ‘Formulation in the Drug Product Development Process’, based on research from Informa Pharma Intelligence
Apr 20, 2010
FAQ
Which molecule classes do you work with most often?
What is SMART Formulation® and how does it differ from classic screening?
How long does a typical formulation project take?
Can you supply non-GMP material for pre-clinical studies?
FAQ
Which molecule classes do you work with most often?
What is SMART Formulation® and how does it differ from classic screening?
How long does a typical formulation project take?
Can you supply non-GMP material for pre-clinical studies?