In Silico Drug Modeling

Creating an effective therapeutic does not end with the identification of a compound with high activity and specificity against a protein target. The pharmaceutical needs a delivery vehicle that safely and efficiently treats the disease within a patient. Identifying the right solid form of the drug, in terms of different polymorphs or crystal morphology can significantly decrease the time required to develop the final product formulation and avoid costly late-stage project failures.

Pharmaceutical Development > Dassault Systemes

A Comprehensive Suite

BIOVIA Materials Studio provides a comprehensive suite of methods to model the behavior of drug compounds in silico, which can help to guide development efforts, minimizing risk and supporting IP capture.


  • Determine crystal structures for drug compounds via simulated powder diffraction spectra and refine them against experimental results
  • Explore potential polymorphs of a compound directly from its molecular structure
  • Predict the morphology of a crystalline material from its crystal structure and explore the effects of solvents and impurities on growth of crystal facets
BIOVIA Materials Studio Pharmaceutical Development Crystallization > Dassault Systemes


  • Ascertain the potential of candidate compounds for autoxidation or cross-reactions with various excipients
  • Predict the glass transition temperature and other properties to explore the stability of candidate compounds in amorphous solid dispersion
  • Determine mechanical properties of candidate compounds for manufacturability (milling, mixing, etc.)
Pharmaceutical-Development > Dassault Systemes


  • Carry out high throughput calculations of a variety of dispersion coefficients such as logD and AlogP
  • Calculate solubility and miscibility parameters for compounds via simulation
  • Predict compound solubility in various solvents and screen cocrystals
  • Determine compound “loading” in micelles and other carrier systems
Pharmaceutical-Development > Dassault Systemes

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