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Solid Form Screening


What Is Solid Form Screening?

Solid form screening is an essential part of any drug development program. A large number of studies have shown that different solid-state forms of drugs exhibit different properties, and these characteristics can have a significant impact on the pharmacokinetics and pharmacodynamics of APIs. Important factors affecting solid form screening include crystal structure, polymorphism, solubility, and stability. The goal of solid form screening is to optimize the solid-state form of a drug to improve drug delivery, efficacy, and safety.

With the rapid development and progress of calculation methods and tools, computer-aided solid form screening can make reasonable predictions on the physical and chemical properties, relative stability and process feasibility of the corresponding solid form through the crystal structure at the early stage of screening, thereby speeding up the process of drug development.

Computational approach supports drug solid form selectionComputational approach supports drug solid form selection [1]

What We Do in Solid Form Screening

Based on our powerful computational chemistry platform and sophisticated computing experts, Alfa Chemistry provides drug solid-state screening computing services to shorten the project schedule and accelerate the drug development process. Our capabilities cover:

  • Virtual and experimental solvent screening
  • Polymorph screening
  • Salt screening
  • Virtual and experimental cocrystal screening
  • Screening of amorphous solid dispersions
  • Solvent selection for crystallization and desolvation
  • Solvent selection for polymorph screening
  • Cocrystal former and counterion selection for improved crystallization, solubility and relative humidity stability.
  • Prediction of physical properties of solid materials
  • Predicting the effect of excipients on API chemical degradation
  • Computer simulation of drug-polymer interactions for amorphous drug formulations

Solid Form Screening Calculation Method

At Alfa Chemistry, we use computational chemistry methods to predict the properties of solid forms before performing experiments, saving time and resources. Common calculation methods and theories include:

Solid Form Screening

  • Solid State Density Functional Theory (DFT)
    It involves the use of quantum mechanics to calculate the electronic properties and energies of solid forms, such as crystal structure, lattice energy, and thermodynamic properties.
  • Quantum Theory of Atoms in Molecules (QTAIM)
    QTAIMC analysis can be used to investigate and even quantify patterns of non-covalent interactions.
  • Molecular Dynamics (MD) Simulation
    It uses simulation software to model the behavior of molecules and solids over time to predict molecular mobility, phase transitions, and crystal structure stability at different temperatures and pressures.
  • Molecular Mechanics (MM)
    By calculating the energies and properties of solid forms, this method can be used to predict crystal packing and stability.

Choose Alfa Chemistry

  • Efficiency: Advanced computational algorithms and modeling techniques accelerate your drug development
  • Reliability: Highly accurate and reliable calculation and forecast results
  • Low cost: Using advanced algorithms to save a lot of time and resources

Our team of experienced chemists and computational scientists is dedicated to delivering a personalized service and ensuring our clients get the most value from our services every step of the way. To learn more about our cutting-edge computational chemistry services, including solid form screening, contact us today.


  • Yuriy A. Abramov. Org. Process Res. Dev., 2013, 17, 3, 472-485.
  • Alex N. Manin, et al. J. Phys. Chem. B. 2014, 118, 24, 6803-6814.

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