Targeted crystallisation of novel carbamazepine solvates based on a retrospective Random Forest classification

被引:44
作者
Johnston, Andrea [1 ]
Johnston, Blair F. [1 ]
Kennedy, Alan R. [2 ]
Florence, Alastair J. [1 ]
机构
[1] Univ Strathclyde, Strathclyde Inst Pharm & Biomed Sci, Glasgow G4 0NR, Lanark, Scotland
[2] Univ Strathclyde, Dept Pure & Appl Chem, WestCHEM, Glasgow G1 1XL, Lanark, Scotland
来源
CRYSTENGCOMM | 2008年 / 10卷 / 01期
基金
英国工程与自然科学研究理事会;
关键词
D O I
10.1039/b713373a
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Three novel crystalline solvates of the antiepileptic compound carbamazepine were obtained by targeted crystallisation from solvents identified by a Random Forest classification of solvent properties, experimental conditions and known crystallisation outcomes.
引用
收藏
页码:23 / 25
页数:3
相关论文
共 17 条
[1]   The Cambridge Structural Database: a quarter of a million crystal structures and rising [J].
Allen, FH .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2002, 58 (3 PART 1) :380-388
[2]   Random forests [J].
Breiman, L .
MACHINE LEARNING, 2001, 45 (01) :5-32
[3]   ENCODING AND DECODING HYDROGEN-BOND PATTERNS OF ORGANIC-COMPOUNDS [J].
ETTER, MC .
ACCOUNTS OF CHEMICAL RESEARCH, 1990, 23 (04) :120-126
[4]   Crystal engineering of the composition of pharmaceutical phases:: Multiple-component crystalline solids involving carbamazepine [J].
Fleischman, SG ;
Kuduva, SS ;
McMahon, JA ;
Moulton, B ;
Walsh, RDB ;
Rodríguez-Hornedo, N ;
Zaworotko, MJ .
CRYSTAL GROWTH & DESIGN, 2003, 3 (06) :909-919
[5]   Indexing powder patterns in physical form screening: Instrumentation and data quality [J].
Florence, AJ ;
Baumgartner, B ;
Weston, C ;
Shankland, N ;
Kennedy, AR ;
Shankland, K ;
David, WIF .
JOURNAL OF PHARMACEUTICAL SCIENCES, 2003, 92 (09) :1930-1938
[6]   An automated platform for parallel crystallization of small organic molecules [J].
Florence, Alastair J. ;
Johnston, Andrea ;
Fernandes, Philippe ;
Shankland, Norman ;
Shankland, Kenneth .
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2006, 39 :922-924
[7]   An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine [J].
Florence, Alastair J. ;
Johnston, Andrea ;
Price, Sarah L. ;
Nowell, Harriott ;
Kennedy, Alan R. ;
Shankland, Norman .
JOURNAL OF PHARMACEUTICAL SCIENCES, 2006, 95 (09) :1918-1930
[8]   On the inclusion of solvent molecules in the crystal structures of organic compounds [J].
Görbitz, CH ;
Hersleth, HP .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 2000, 56 :526-534
[9]   Comparison of the four anhydrous polymorphs of carbamazepine and the crystal structure of form I [J].
Grzesiak, AL ;
Lang, MD ;
Kim, K ;
Matzger, AJ .
JOURNAL OF PHARMACEUTICAL SCIENCES, 2003, 92 (11) :2260-2271
[10]  
LANG M, 2002, J PHARM SCI, V91, P116