Predicting the Crystallization Propensity of Drug-Like Molecules

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• 作者：Bruno C. Hancock ; ^{hancockbc@gmail.com}
• 关键词：crystallinity ; crystallization ; crystals ; in silico modeling ; materials science ; molecular modeling ; physical characterization structure-property relationship (SPR)
• 刊名：Journal of Pharmaceutical Sciences
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：106
• 期：1
• 页码：28-30
• 全文大小：188 K
• 卷排序：106

文摘

Predicting the crystallization propensity of drug-like molecules is one of the most significant challenges facing pharmaceutical scientists today. Despite the importance of being able to understand what structural features of a molecule (polarity, molecular size, etc.) and which experimental conditions (temperature, concentration, etc.) permit a molecule to crystallize, there has been very little published work focused on this topic. This commentary provides a short overview of recent progress in this area and points to potential experimental and computational approaches that might be used in the future.