Predicting the Crystallization Propensity of Drug-Like Molecules.
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.
Pfizer Inc., Groton, Connecticut 06340. Electronic address: hancockbc@gmail.com.
Bruno C
BC
Hancock
D003460:Crystallization; D008956:Models, Chemical; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry; D013696:Temperature
D004364:Pharmaceutical Preparations; D011506:Proteins
crystallinity; crystallization; crystals; in silico modeling; materials science; molecular modeling; physical characterization structure-property relationship (SPR)