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209. Cole JC, Groom CR, Read MG, Giangreco I, McCabe P, Reilly AM, Shields GP (2016)
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structure–energy–property landscapes of molecular crystals. Chem Sci 9:1289–1300
211. Bryant MJ, Black SN, Blade H, Docherty R, Maloney AGP, Taylor SC (2019) The CSD drug
subset: the changing chemistry and crystallography of small molecule pharmaceuticals. J
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213. Altomare A, Cuocci C, Giacovazzo C, Moliterni A, Rizzi R, Corriero N, Falcicchio A (2013)
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46:1231–1235
214. Feng ZJ, Dong C (2007) GEST: a program for structure determination from powder diffraction
data using a genetic algorithm. J Appl Crystallogr 40:583–588
215. Toby BH, Von Dreele RB (2013) GSAS-II : the genesis of a modern open-source all purpose
crystallography software package. J Appl Crystallogr 46:544–549
216. Coelho AA (2018) TOPAS and TOPAS-academic : an optimization program integrating
computer algebra and crystallographic objects written in C++. J Appl Crystallogr 51:210–218
217. Schärfer C, Schulz-Gasch T, Ehrlich H-C, Guba W, Rarey M, Stahl M (2013) Torsion angle
preferences in druglike chemical space: a comprehensive guide. J Med Chem 56:2016–2028
218. David WIF, Shankland K, van de Streek J, Pidcock E, Motherwell WDS, Cole JC, IUCr
(2006) DASH : a program for crystal structure determination from powder diffraction data. J
Appl Crystallogr 39:910–915
219. Kabova EA, Cole JC, Korb O, López-Ibáñez M, Williams AC, Shankland K (2017) Improved
performance of crystal structure solution from powder diffraction data through parameter
tuning of a simulated annealing algorithm. J Appl Crystallogr 50:1411–1420
220. Kabova EA, Cole JC, Korb O, Williams AC, Shankland K (2017) Improved crystal structure
solution from powder diffraction data by the use of conformational information. J Appl
Crystallogr 50:1421–1427
221. Cole JC, Kabova EA, Shankland K (2014) Utilizing organic and organometallic structural data
in powder diffraction. Powder Diffract 29:S19–S30
222. Florence AJ, Bardin J, Johnston B, Shankland N, Griffin TAN, Shankland K (2009) Structure
determination from powder data: mogul and CASTEP. Zeitschrift für Krist 2009:215–220
223. Shankland K, Spillman MJ, Kabova EA, Edgeley DS, Shankland N (2013) The principles
underlying the use of powder diffraction data in solving pharmaceutical crystal structures.
Acta Crystallogr Sect C Cryst Struct Commun 69:1251–1259
224. Florence AJ, Shankland N, Shankland K et al (2005) Solving molecular crystal structures from
laboratory X-ray powder diffraction data with DASH : the state of the art and challenges. J
Appl Crystallogr 38:249–259
225. Bruker AXS Inc (2012) SAINT. Madison, Wisconsin
226. Reymond J-L, Awale M (2012) Exploring chemical space for drug discovery using the
chemical universe database. ACS Chem Neurosci 3:649–657
227. American Chemical Society (2020) Chemical abstracts service. https://www.cas.org/about/
cas-content
228. Hey T, Tansley S, Tolle K (2009) The fourth paradigm: data-intensive scientific discovery.
Microsoft Research
140
S. J. Coles et al.
crystal structure prediction methods. Acta Crystallogr Sect B Struct Sci Cryst Eng Mater
72:439–459
209. Cole JC, Groom CR, Read MG, Giangreco I, McCabe P, Reilly AM, Shields GP (2016)
Generation of crystal structures using known crystal structures as analogues. Acta Crystallogr
Sect B Struct Sci Cryst Eng Mater 72:530–541
210. Musil F, De S, Yang J, Campbell JE, Day GM, Ceriotti M (2018) Machine learning for the
structure–energy–property landscapes of molecular crystals. Chem Sci 9:1289–1300
211. Bryant MJ, Black SN, Blade H, Docherty R, Maloney AGP, Taylor SC (2019) The CSD drug
subset: the changing chemistry and crystallography of small molecule pharmaceuticals. J
Pharm Sci:1–8
212. Fábián L (2009) Cambridge Structural Database analysis of molecular complementarity in
cocrystals. Cryst Growth Des 9:1436–1443
213. Altomare A, Cuocci C, Giacovazzo C, Moliterni A, Rizzi R, Corriero N, Falcicchio A (2013)
EXPO2013: a kit of tools for phasing crystal structures from powder data. J Appl Crystallogr
46:1231–1235
214. Feng ZJ, Dong C (2007) GEST: a program for structure determination from powder diffraction
data using a genetic algorithm. J Appl Crystallogr 40:583–588
215. Toby BH, Von Dreele RB (2013) GSAS-II : the genesis of a modern open-source all purpose
crystallography software package. J Appl Crystallogr 46:544–549
216. Coelho AA (2018) TOPAS and TOPAS-academic : an optimization program integrating
computer algebra and crystallographic objects written in C++. J Appl Crystallogr 51:210–218
217. Schärfer C, Schulz-Gasch T, Ehrlich H-C, Guba W, Rarey M, Stahl M (2013) Torsion angle
preferences in druglike chemical space: a comprehensive guide. J Med Chem 56:2016–2028
218. David WIF, Shankland K, van de Streek J, Pidcock E, Motherwell WDS, Cole JC, IUCr
(2006) DASH : a program for crystal structure determination from powder diffraction data. J
Appl Crystallogr 39:910–915
219. Kabova EA, Cole JC, Korb O, López-Ibáñez M, Williams AC, Shankland K (2017) Improved
performance of crystal structure solution from powder diffraction data through parameter
tuning of a simulated annealing algorithm. J Appl Crystallogr 50:1411–1420
220. Kabova EA, Cole JC, Korb O, Williams AC, Shankland K (2017) Improved crystal structure
solution from powder diffraction data by the use of conformational information. J Appl
Crystallogr 50:1421–1427
221. Cole JC, Kabova EA, Shankland K (2014) Utilizing organic and organometallic structural data
in powder diffraction. Powder Diffract 29:S19–S30
222. Florence AJ, Bardin J, Johnston B, Shankland N, Griffin TAN, Shankland K (2009) Structure
determination from powder data: mogul and CASTEP. Zeitschrift für Krist 2009:215–220
223. Shankland K, Spillman MJ, Kabova EA, Edgeley DS, Shankland N (2013) The principles
underlying the use of powder diffraction data in solving pharmaceutical crystal structures.
Acta Crystallogr Sect C Cryst Struct Commun 69:1251–1259
224. Florence AJ, Shankland N, Shankland K et al (2005) Solving molecular crystal structures from
laboratory X-ray powder diffraction data with DASH : the state of the art and challenges. J
Appl Crystallogr 38:249–259
225. Bruker AXS Inc (2012) SAINT. Madison, Wisconsin
226. Reymond J-L, Awale M (2012) Exploring chemical space for drug discovery using the
chemical universe database. ACS Chem Neurosci 3:649–657
227. American Chemical Society (2020) Chemical abstracts service. https://www.cas.org/about/
cas-content
228. Hey T, Tansley S, Tolle K (2009) The fourth paradigm: data-intensive scientific discovery.
Microsoft Research
140
S. J. Coles et al.