138 related articles for article (PubMed ID: 21497184)
1. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.
Kazantsev AV; Karamertzanis PG; Adjiman CS; Pantelides CC; Price SL; Galek PT; Day GM; Cruz-Cabeza AJ
Int J Pharm; 2011 Oct; 418(2):168-78. PubMed ID: 21497184
[TBL] [Abstract][Full Text] [Related]
2. A third blind test of crystal structure prediction.
Day GM; Motherwell WD; Ammon HL; Boerrigter SX; Della Valle RG; Venuti E; Dzyabchenko A; Dunitz JD; Schweizer B; van Eijck BP; Erk P; Facelli JC; Bazterra VE; Ferraro MB; Hofmann DW; Leusen FJ; Liang C; Pantelides CC; Karamertzanis PG; Price SL; Lewis TC; Nowell H; Torrisi A; Scheraga HA; Arnautova YA; Schmidt MU; Verwer P
Acta Crystallogr B; 2005 Oct; 61(Pt 5):511-27. PubMed ID: 16186652
[TBL] [Abstract][Full Text] [Related]
3. A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital.
Day GM; S Motherwell WD; Jones W
Phys Chem Chem Phys; 2007 Apr; 9(14):1693-704. PubMed ID: 17396181
[TBL] [Abstract][Full Text] [Related]
4. Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test.
Day GM; Cooper TG; Cruz-Cabeza AJ; Hejczyk KE; Ammon HL; Boerrigter SX; Tan JS; Della Valle RG; Venuti E; Jose J; Gadre SR; Desiraju GR; Thakur TS; van Eijck BP; Facelli JC; Bazterra VE; Ferraro MB; Hofmann DW; Neumann MA; Leusen FJ; Kendrick J; Price SL; Misquitta AJ; Karamertzanis PG; Welch GW; Scheraga HA; Arnautova YA; Schmidt MU; van de Streek J; Wolf AK; Schweizer B
Acta Crystallogr B; 2009 Apr; 65(Pt 2):107-25. PubMed ID: 19299868
[TBL] [Abstract][Full Text] [Related]
5. Revisiting the blind tests in crystal structure prediction: accurate energy ranking of molecular crystals.
Asmadi A; Neumann MA; Kendrick J; Girard P; Perrin MA; Leusen FJ
J Phys Chem B; 2009 Dec; 113(51):16303-13. PubMed ID: 19950907
[TBL] [Abstract][Full Text] [Related]
6. Predictability of the polymorphs of small organic compounds: crystal structure predictions of four benchmark blind test molecules.
Chan HC; Kendrick J; Leusen FJ
Phys Chem Chem Phys; 2011 Dec; 13(45):20361-70. PubMed ID: 21993855
[TBL] [Abstract][Full Text] [Related]
7. Molecular modeling of hydration in drug design.
Mancera RL
Curr Opin Drug Discov Devel; 2007 May; 10(3):275-80. PubMed ID: 17554853
[TBL] [Abstract][Full Text] [Related]
8. [Computerized logP prediction using fragment methods].
Takácsné NK
Acta Pharm Hung; 1998 Jan; 68(1):39-48. PubMed ID: 9528148
[TBL] [Abstract][Full Text] [Related]
9. Molecular modelling.
Barril X; Soliva R
Mol Biosyst; 2006 Dec; 2(12):660-81. PubMed ID: 17216047
[No Abstract] [Full Text] [Related]
10. Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.
Karamertzanis PG; Day GM; Welch GW; Kendrick J; Leusen FJ; Neumann MA; Price SL
J Chem Phys; 2008 Jun; 128(24):244708. PubMed ID: 18601366
[TBL] [Abstract][Full Text] [Related]
11. Deviations of drug solubility in water-cosolvent mixtures from the Jouyban-Acree model--effect of solute structure.
Jouyban A; Fakhree MA; Ghafourian T; Saei AA; Acree WE
Pharmazie; 2008 Feb; 63(2):113-21. PubMed ID: 18380397
[TBL] [Abstract][Full Text] [Related]
12. Structure-based maximal affinity model predicts small-molecule druggability.
Cheng AC; Coleman RG; Smyth KT; Cao Q; Soulard P; Caffrey DR; Salzberg AC; Huang ES
Nat Biotechnol; 2007 Jan; 25(1):71-5. PubMed ID: 17211405
[TBL] [Abstract][Full Text] [Related]
13. Analysis of known crystals to design polymorph prediction strategies.
Young PH; Ando HY
J Pharm Sci; 2007 May; 96(5):1203-36. PubMed ID: 17455343
[TBL] [Abstract][Full Text] [Related]
14. On entropy-based molecular descriptors: statistical analysis of real and synthetic chemical structures.
Dehmer M; Varmuza K; Borgert S; Emmert-Streib F
J Chem Inf Model; 2009 Jul; 49(7):1655-63. PubMed ID: 19530677
[TBL] [Abstract][Full Text] [Related]
15. Comparing hypothetical structures generated in the third Cambridge blind test of crystal structure prediction.
van Eijck BP
Acta Crystallogr B; 2005 Oct; 61(Pt 5):528-35. PubMed ID: 16186653
[TBL] [Abstract][Full Text] [Related]
16. A computational model for the prediction of aqueous solubility that includes crystal packing, intrinsic solubility, and ionization effects.
Johnson SR; Chen XQ; Murphy D; Gudmundsson O
Mol Pharm; 2007; 4(4):513-23. PubMed ID: 17539661
[TBL] [Abstract][Full Text] [Related]
17. The computational prediction of pharmaceutical crystal structures and polymorphism.
Price SL
Adv Drug Deliv Rev; 2004 Feb; 56(3):301-19. PubMed ID: 14962583
[TBL] [Abstract][Full Text] [Related]
18. Crystal structure prediction and isostructurality of three small molecules.
Asmadi A; Kendrick J; Leusen FJ
Chemistry; 2010 Nov; 16(42):12701-9. PubMed ID: 20857394
[TBL] [Abstract][Full Text] [Related]
19. Starting from scratch.
Chapman T
Nature; 2004 Jul; 430(6995):113. PubMed ID: 15229610
[No Abstract] [Full Text] [Related]
20. Prediction of drug degradants using DELPHI: an expert system for focusing knowledge.
Pole DL; Ando HY; Murphy ST
Mol Pharm; 2007; 4(4):539-49. PubMed ID: 17602568
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
