At CD ComputaBio, we harness the power of advanced artificial intelligence methods to offer cutting-edge drug crystal form prediction services. Our innovative approaches empower pharmaceutical companies and research institutions to streamline their drug development processes, enhance formulation strategies, and minimize the risks associated with crystal form variability.
The crystal form of a drug, also known as polymorphism, plays a critical role in determining various properties such as solubility, stability, and bioavailability. Different crystal forms can exhibit significant differences in how they dissolve and how they are absorbed in the body, ultimately affecting therapeutic efficacy and safety. Therefore, accurately predicting the crystal form of pharmaceutical compounds is paramount for successful drug development.
At CD ComputaBio, we use advanced AI for cutting-edge drug crystal form prediction, helping pharmaceutical companies streamline development, enhance formulations, and reduce risks.
Crystal Form Prediction
Solutions for the prediction of drug crystal form mainly rely on experimental screening. CD ComputaBio provides accurate prediction of the relative thermodynamic stabilities of different crystal structures through large-scale virtual crystal structure generation and high-precision energy calculation.
Solubility and Stability Analysis
Understanding the solubility and stability of various crystal forms is crucial. Our predictive models evaluate how different polymorphs will behave under various environmental conditions, providing insights into which form is likely to be the most stable and soluble.
Solid Form Screening and Selection
Solid forms of potential drugs can be free form, salt, co-crystal or an amorphous form, which may have varying physical and chemical properties. To find out the best solid form for clinical study, it is significant to have systematic solid form screening and selection.
Crystal Form Testing and Evaluation
Services of crystal form testing and evaluation include X-ray diffractometer (XRD), Thermogravimetric analysis (TGA), Differential scanning calorimetry (DSC), Dynamic vapor sorption analysis (DVS), and Hot stage microscopy (HSM).
Molecular Dynamics Simulations
To further validate our predictions, we perform molecular dynamics simulations. This method allows us to observe the behavior of drug molecules under various conditions, assessing how they are likely to crystallize.
Quantum Mechanical Calculations
For a deeper understanding of molecular interactions, we employ quantum mechanical calculations. These calculations provide insights into energy landscapes and stability differences between crystal forms.
Machine Learning Algorithms
We use various machine learning algorithms (neural networks, SVMs, decision trees) to analyze historical crystallization data and structural/physicochemical properties to predict new crystal forms.
With years of experience in collaborating with pharmaceutical companies, biotechnology firms, and research institutions, CD ComputaBio understands the intricacies of drug development. Our insights are grounded in real-world applications. We recognize that each drug candidate is unique. Our services are highly customizable, tailored to meet the specific needs and challenges of your projects, from early-stage compounds to advanced formulations. If you are interested in our services or have any questions, please feel free to contact us.
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