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WEB Screening Solubility-Enhancing Coformers in Amorphous Solid Dispersions: a Group Contribution based Miscibility Method

Tuesday (25.02.2020)
14:48 - 14:48 Poster Room
Part of:
- Poster *web*Simulation of Spinning Processes with Experimental Validation 1 Stefan Hermanns
- Poster *web*Screening Solubility-Enhancing Coformers in Amorphous Solid Dispersions: a Group Contribution based Miscibility Method 1 Milad Asgarpour Khansary
- Poster *web*Thermal emission of colloid-based plasmonic structures for radiative cooling 1 Kishin Matsumori
- Poster *web*Free energies of segregation: thermodynamic integration at grain boundaries using pyiron 1 Dr. Liam Huber
- Poster *web*Effective mobility of BCC dislocations in two-dimensional discrete dislocation plasticity 1 Tarun Katiyar
- Poster *web*Parallelizable electrocatalytic oxygen evolution reactions on metal phosphides 1 Seulgi Ji
- Poster *web*Computer Aided Reliability by additive manufacturing of components with locally varied properties 1 Dr. Iliya Radulov
- Poster *web*Numerical Study of Solidification in Metallic Droplet 1 Dandan Yao
- Poster TBA -
- Poster TBA -
- Poster *web*Investigation of hexagonal beryllium grain boundaries under irradiation with atomistic modelling and simulation 1 Dipl.-Ing. Thomas Le Crane
- Poster TBA -
- Poster *web*Thermodynamic assessment and modelling of interactions in liquid Ni alloys/oxide systems 1 Saverio Sitzia
- Poster *web*The limiting effect of interfacial band alignment on efficiency of earth-abundant chalcogenide photovoltaic materials 1 Dr. Elaheh Ghorbani
- Poster *web*HMC hub matter for as a resource for materials research in the German research landscape 1 Dr. Oonagh Mannix
- Poster *web*Nanoindentation of Al: Molecular dynamics simulations and dislocation dynamics simulations 1 Sa-Ly Dang
- Poster *web*Rational Design of Metal Anchored Carbon Quantum Dots as Optimal Efficient Electrocatalysts for Hydrogen production Using Machine Learning and High-throughput Experimentation 1 Yujin Chae
- Poster *web*Correlating Raman Spectra of Ibuprofen, Nicotinamide and Their Dimers 1 Milad Asgarpour Khansary
- Poster *web*High Throughput Screening for Electrochemical Nitrogen Reduction for the Ammonia Synthesis via Machine Learning 1 JaeHyoung Lim
- Poster Thermodynamic investigation of oxidation behavior of NiAl intermetallics with embedded Cr and Mo 1 Golnar Geramifard

Session -M: Modelling, Simulation, and Data
Belongs to:
Topic X: Poster Session

The thermodynamic behavior of binary mixtures such as polymer blends, amorphous solid dispersions, cocrystal and salts, and etc. are of great interest in many active pharmaceutical ingredient applications where low solubility/bioavailability of drugs is an issue the pharma industry faced. Screening solubility-enhancing coformers and/or excipients for drug(s) of interest is therefore remained major challenge. A high throughput method for (1) screening of available materials and/or (2) design of possible candidates to be synthesized for each drug is of crucial importance. To address this challenge, here, a systematically improvable method is examined against its performance for nine different drug-polymer pairs commonly used in amorphous solid dispersion technology including dipyridamole, cinnarizine, itraconazole as drugs and polystyrene, polyvinyl pyrrolidone, polyacrylic acid as polymers. The other applications of reported code may include organic solvent selection, cocrystal and salt screening, and etc.

Code availability:

Milad Asgarpour Khansary
University of Limerick
Additional Authors:
  • Dr. Gavin Walker
    University of Limerick
  • Dr. Saeed Shirazian
    University of Limerick


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