Control and Prediction of Solid-State of Pharmaceuticals

Experimental and Computational Approaches

Nonfiction, Science & Nature, Science, Chemistry, Physical & Theoretical, Health & Well Being, Medical, Specialties, Pharmacy
Cover of the book Control and Prediction of Solid-State of Pharmaceuticals by Rajni Miglani Bhardwaj, Springer International Publishing
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Author: Rajni Miglani Bhardwaj ISBN: 9783319275550
Publisher: Springer International Publishing Publication: February 2, 2016
Imprint: Springer Language: English
Author: Rajni Miglani Bhardwaj
ISBN: 9783319275550
Publisher: Springer International Publishing
Publication: February 2, 2016
Imprint: Springer
Language: English

This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.

 

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This thesis investigates a range of experimental and computational approaches for the discovery of solid forms. Furthermore, we gain, as readers, a better understanding of the key factors underpinning solid-structure and diversity. A major part of this thesis highlights experimental work carried out on two structurally very similar compounds. Another important section involves looking at the influence of small changes in structure and substituents on solid-structure and diversity using computational tools including crystal structure prediction, PIXEL calculations, Xpac, Mercury and statistical modeling tools. In addition, the author presents a fast validated method for solid-state form screening using Raman microscopy on multi-well plates to explore the experimental crystallization space. This thesis illustrates an inexpensive, practical and accurate way to predict the crystallizability of organic compounds based on molecular structure alone, and additionally highlights the molecular factors that inhibit or promote crystallization.

 

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