xrqtc

Polymorphism Prediction in Crystal Systems of Technological Interest

Posted by xrqtcResponsive · Patents for licensing · Spain

Summary of the technology

Current polymorphism studies are being carried out using one of the following three alternatives: atom-atom potentials, DFT (Density Functional Theory) calculations and ad-hoc potentials. However, all of them have serious disadvantatges.
1) with software that uses atom-atom potentials:
Advantages: fast and capable of working with large molecules.
Disadvantages: the "blind tests" carried out by the "Cambridge Crystallographic Data Centre" are giving a 50% maximum success in the predictions.
2) with software based on DFT calculations:
Advantages: good results
Disadvantages: they are computationally very slow, so they are only used for very simple molecules compared with drug molecules. In addition, they have errors predicting van der Waals interactions and weak hydrogen bridges if not corrected empirically.
3) with software using ad hoc potentials for each molecule obtained from systematic exploration of the surface potential of intermolecular interactions:
Advantages: efficient and faster.
Disadvantages: some potentials should be calculated for each molecule studied, which are complex and slow, and is not general.

The approach presented here is new and unique because the potential Pixel has never been used before for drawing polymorphic predictions and it has shown to present the advantages of all the alternatives combined. This is the first research group which has brought the potential Pixel to this level of calculation. The potential calculations and the applicability of the methode based on pixels have the same quality that the sophisticated ab initio based potential calculations. Besides, this is much faster than DFT (Functional-Based Theory)-based and ad hoc potentials ..

Description of the tech for sale

Predicting the most probable polymorphic forms of a molecular crystal is a field which has been studied extensively in recent years. As a result, a large number of predictive software applications have been developed and are currently available. However, the performance and the applicability of these emerging applications are still limited, as it has been demonstrated by the results of tests performed and published by the Cambridge Crystallographic Data Centre. The research centre which is member of the Reference Network on Theoretical and Comptutaional Chemistry (XRQTC) has identified the source of error which is mainly caused by the use of atom-atom intermolecular potentials, which are limited when describing weak hydrogen bonds or Van der Waals interactions. Thus, the integration of intermolecular potential within the calculations delivers similar results to those obtained with advanced ab initio calculations. For the predictive studies Pixel intermolecular potentials are quantified. The code developed PixCryPar is an MPI- parallelized version that allows to predict in a cost-effective way the most likely crystal structures in space groups adopted by the substances. To perform a prediction satisfactorily, one has to describe the interactions within the crystal, i.e. the intermolecular interactions. By means of PixCryPar these potential interactions are described using new generation algorithms, known as potential-pixel, which are based on the quantification of the molecular electron density concentrated ab initio for a given volume or pixel, and compute power as a sum of intermolecular interactions between pixels . This allows a very precise description of intermolecular energy for any molecular crystal or co-crystal. The predictive method has been tested for a set of 36 molecular crystals of varied structure, complexity, and application (drugs, dyes, etc.). The results show excellent reproducibility and accordance with those obtained experimentally. Currently, the team is optimizing the algorithm to gain a powerful and reliable software that would allow companies from the pharmaceutical sector, and from other sectors for which the solid state of a substance has a strong influence on the production processes, to predict the crystalline structure of solids.

Specifications

The approach presented here is new and unique because the potential Pixel has never been used before for drawing polymorphic predictions and it has shown to present the advantages of all the alternatives combined. This is the first research group which has brought the potential Pixel to this level of calculation. The potential calculations and the applicability of the methode based on pixels have the same quality that the sophisticated ab initio based potential calculations. Besides, this is much faster than DFT (Functional-Based Theory)-based and ad hoc potentials ..

Main advantages of its use

  • Faster
  • More reliable

Applications

  • Prediction of polymorphs: drugs, dyes, food

Additional information (attached documents)

Additional information (attached documents)

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About xrqtc

Public Agency from Spain

The Reference Network on Theoretical and Computational Chemistry (XRQTC) is the organization that coordinates research groups of excellence in this area of knowledge in Catalonia.

The XRQTC offers the services of more than 200 researchers to develop new ideas and projects assuring innovation, competitiveness and optimal results for companies.

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