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Mercury 4.0: from visualization to analysis, design and prediction

Journal of applied crystallography, 2020-02, Vol.53 (1), p.226-235

2020

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Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2013-08, Vol.69 (4), p.379-388

2013

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Quantifying Homo- and Heteromolecular Hydrogen Bonds as a Guide for Adduct Formation

Chemistry : a European journal, 2012-05, Vol.18 (22), p.6835-6846

2012

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Evaluation of molecular crystal structures using Full Interaction Maps

CrystEngComm, 2013-01, Vol.15 (1), p.65-72

2013

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Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

Physical chemistry chemical physics : PCCP, 2015-03, Vol.17 (12), p.7936-7948

2015

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One in half a million: a solid form informatics study of a pharmaceutical crystal structure

CrystEngComm, 2012-01, Vol.14 (7), p.2391-2403

2012

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The versatile role of the ethynyl group in crystal packing: an interaction propensity study

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2013-06, Vol.69 (3), p.281-287

2013

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Hydrogen‐bond coordination in organic crystal structures: statistics, predictions and applications

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2014-02, Vol.70 (1), p.91-105

2014

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Knowledge-based approaches to co-crystal design

CrystEngComm, 2014-01, Vol.16 (26), p.5839-5848

2014

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Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

International journal of pharmaceutics, 2011-10, Vol.418 (2), p.168-178

2011

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Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules

CrystEngComm, 2013-01, Vol.15 (15), p.2916-2928

2013

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Knowledge-based H-bond prediction to aid experimental polymorph screening

CrystEngComm, 2009, Vol.11 (12), p.2634

2009

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Knowledge-based model of hydrogen-bonding propensity in organic crystals

Acta crystallographica. Section B, Structural science, 2007-10, Vol.63 (5), p.768-782

2007

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Universal prediction of intramolecular hydrogen bonds in organic crystals

Acta crystallographica. Section B, Structural science, 2010-04, Vol.66 (2), p.237-252

2010

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Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2016-06, Vol.72 (3), p.317-325

2016

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Novel comparison of crystal packing by moments of inertia

CrystEngComm, 2011-01, Vol.13 (3), p.841-849

Galek, Peter T. A.

2011

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Persistent hydrogen bonding in polymorphic crystal structures

Acta crystallographica. Section B, Structural science, 2009-02, Vol.65 (1), p.68-85

2009

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Hydrogen-bond motifs in the crystals of hydrophobic amino acids

Acta crystallographica. Section B, Structural science, 2008-08, Vol.64 (4), p.504-514

2008

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Energy matters

Crystallography reviews, 2010-07, Vol.16 (3), p.169-195

2010

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Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticalsElectronic supplementary information (ESI) available: Preliminary analysis of the barrier to rotation in fenamates; the fitting algorithm and methodology; representation of torsional potential by various analytical models; and an additional transferability test. See DOI: 10.1039/c4cp05525j

2015-03

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The impact of accessible surface on hydrogen bond formation

CrystEngComm, 2010-01, Vol.12 (8), p.2485

2010

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Truly prospective prediction: inter- and intramolecular hydrogen bonding

CrystEngComm, 2010-01, Vol.12 (7), p.2091

2010

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Novel comparison of crystal packing by moments of inertiaElectronic supplementary information (ESI) available: Figures illustrating a common molecular dimer found in carbamazepine and other CSD structures. See DOI: 10.1039/c0ce00408a

Galek, Peter T. A

2011-01

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Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction: A priori Performance Predictions

International journal of pharmaceutics, 2011, Vol.418 (2), p.168-178

2011

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Knowledge-based approaches to co-crystal designElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ce00316k

2014-06

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Mercury 4.0: from visualization to analysis, design and prediction

Role of chloroform and dichloromethane solvent molecules in crystal packing: an interaction propensity study

Quantifying Homo- and Heteromolecular Hydrogen Bonds as a Guide for Adduct Formation

Evaluation of molecular crystal structures using Full Interaction Maps

Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals

One in half a million: a solid form informatics study of a pharmaceutical crystal structure

The versatile role of the ethynyl group in crystal packing: an interaction propensity study

Hydrogen‐bond coordination in organic crystal structures: statistics, predictions and applications

Knowledge-based approaches to co-crystal design

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules

Knowledge-based H-bond prediction to aid experimental polymorph screening

Knowledge-based model of hydrogen-bonding propensity in organic crystals

Universal prediction of intramolecular hydrogen bonds in organic crystals

Hydrogen bonding at C=Se acceptors in selenoureas, selenoamides and selones

Novel comparison of crystal packing by moments of inertia

Persistent hydrogen bonding in polymorphic crystal structures

Hydrogen-bond motifs in the crystals of hydrophobic amino acids

Energy matters

The impact of accessible surface on hydrogen bond formation

Truly prospective prediction: inter- and intramolecular hydrogen bonding

Novel comparison of crystal packing by moments of inertiaElectronic supplementary information (ESI) available: Figures illustrating a common molecular dimer found in carbamazepine and other CSD structures. See DOI: 10.1039/c0ce00408a

Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction: A priori Performance Predictions

Knowledge-based approaches to co-crystal designElectronic supplementary information (ESI) available. See DOI: 10.1039/c4ce00316k

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