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 Drug Formulation

Deliver better medicines through in silico design

Optimize Drug Formulation Process

Optimize your drug formulation process with structure-based insights and efficient screening of formulation parameters

A smart, strategic drug formulation can efficiently advance your drug development projects and inform downstream processes. Advances in molecular modeling and machine learning are enabling atomistic-level insights to improve drug formulations and the ability to evaluate large numbers of candidate materials and formulations prior to experiments.

Schrödinger offers a range of computational solutions for advancing small molecule formulation, from crystalline or amorphous forms to selection of materials and excipients for processing, stability, and delivery.

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Key Capabilities

Identify the most stable crystal polymorph to derisk your drug formulation

  • Efficiently predict the most stable crystal forms, starting from the 2D structures of the drug candidates, and generate thermodynamic stability ranking of different structures
  • Proactively identify alternative low energy crystal structures and avoid polymorphic transformation during development, manufacturing, and storage

Predict solubilities of drug candidates

  • Accurately predict solubility of amorphous and crystalline forms to encourage the discovery of a soluble API and to delineate the potential solubility boost from non-crystalline forms using FEP+
  • Identify instances where pure drug solubility can exceed the expected solubility due to the formation of small drug aggregates

Understand drug stability and reactivity

  • Predict glass transition temperature and water uptake in amorphous materials, including amorphous solid dispersions
  • Evaluate drug stability with respect to various degradation channels
  • Calculate bond dissociation energy to evaluate chemical stability

Characterize and optimize complex formulations

  • Gain insight into the complex requirements and behaviors of lipid-based and polymer-based formulations, including amorphous solid dispersions
  • Evaluate the impact of different polymers or polymer residues on the release solubilization and aggregation of the API
  • Predict key properties such as miscibility of ingredients, molecular interactions in solution, and drug release profiles

Optimize drug process development and manufacturing

  • Predict crystal morphology to anticipate powder flow challenges
  • Calculate Young’s and shear moduli to aid in the optimization of tableting conditions
  • Understand solubility in non-aqueous solvents
BlogTackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods (FEP)

Tackling drug solubility: AbbVie and Schrödinger collaborate to advance accurate prediction methods

Despite its critical importance, early assessment of crystalline thermodynamic solubility continues to be elusive for drug discovery and development. Scientists from AbbVie and Schrödinger have been collaborating to explore new physics-based methods for solubility prediction.

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Featured courseMolecular Modeling for Materials Science: Pharmaceutical Formulations

Learn in silico drug formulation methods with our hands-on online certification course

Level-up your skills by enrolling in our online course, Molecular Modeling for Materials Science: Pharmaceutical Formulations.

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Key Products

Learn more about the key computational technologies available to progress your research projects.


High-performance free energy calculations for drug discovery

MS Maestro

Complete modeling environment for your materials discovery


High-performance molecular dynamics (MD) engine providing high scalability, throughput, and scientific accuracy

MS Morph

Efficient modeling tool for organic crystal habit prediction


Efficient coarse-grained (CG) molecular dynamics (MD) simulations for large systems over long time scales


Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties


Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series

Hong, R. S. et al. JCIM, 2021, 61, 1412

Molecular-Level Examination of Amorphous Solid Dispersion Dissolution

Afzal, M. A. F. et al. Mol. Pharm. 2021, 18 3999

Drug Aggregation of Sparingly-Soluble Ionizable Drugs: Molecular Dynamics Simulations of Papaverine and Prostaglandin F2α

Skrdla, P. J. et al. Mo. Pharm. 2023, 20, 5135.

Software and services to meet your organizational needs

Software Platform

Deploy digital drug discovery workflows using a comprehensive and user-friendly platform for molecular modeling, design, and collaboration.

Research Services

Leverage Schrödinger’s computational expertise and technology at scale to advance your projects through key stages in the drug discovery process.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.