Can computed crystal energy landscapes help understand pharmaceutical solids?

Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

(2016) Gregory J. O. Beran   CHEMICAL REVIEWS

Specific energy contributions from competing hydrogen-bonded structures in six polymorphs of phenobarbital

(2016) Thomas Gelbrich et al.   Chemistry Central Journal

4-Aminoquinaldine monohydrate polymorphism: prediction and impurity aided discovery of a difficult to access stable form

(2016) Doris E. Braun et al.   CRYSTENGCOMM

Structural Properties, Order–Disorder Phenomena, and Phase Stability of Orotic Acid Crystal Forms

(2016) Doris E. Braun et al.   MOLECULAR PHARMACEUTICS

Disappearing Polymorphs Revisited

(2015) Dejan-Krešimir Bučar et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Crystal Structure and Prediction

(2015) Tejender S. Thakur et al.   Annual Review of Physical Chemistry

Prediction of the crystal structures of axitinib, a polymorphic pharmaceutical molecule

(2015) Manolis Vasileiadis et al.   CHEMICAL ENGINEERING SCIENCE

Facts and fictions about polymorphism

(2015) Aurora J. Cruz-Cabeza et al.   CHEMICAL SOCIETY REVIEWS

Molecules, Materials, Medicines (M3): Linking Molecules to Medicines through Pharmaceutical Material Science

(2015) Örn Almarsson et al.   CRYSTAL GROWTH & DESIGN

Solid state forms of 4-aminoquinaldine – from void structures with and without solvent inclusion to close packing

(2015) Doris E. Braun et al.   CRYSTENGCOMM

Will it crystallise? Predicting crystallinity of molecular materials

(2015) Jerome G. P. Wicker et al.   CRYSTENGCOMM

A random forest model for predicting the crystallisability of organic molecules

(2015) Rajni M. Bhardwaj et al.   CRYSTENGCOMM

Fragment-based 13C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods

(2015) Joshua D. Hartman et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures

(2015) Matthew Habgood et al.   Journal of Chemical Theory and Computation

The Future of Pharmaceutical Manufacturing Sciences

(2015) Jukka Rantanen et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

The integration of solid-form informatics into solid-form selection

(2015) Neil Feeder et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics?

(2015) Rebecca K. Hylton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Navigating the Waters of Unconventional Crystalline Hydrates

(2015) Doris E. Braun et al.   MOLECULAR PHARMACEUTICS

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

(2015) M. A. Neumann et al.   Nature Communications

Processes To Separate Enantiomers

(2014) Heike Lorenz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Experimental Demonstration of the Carbamazepine Crystallization from Non-photochemical Laser-Induced Nucleation in Acetonitrile and Methanol

(2014) Aziza Ikni et al.   CRYSTAL GROWTH & DESIGN

Influence of History of Solution in Crystal Nucleation of Fenoxycarb: Kinetics and Mechanisms

(2014) Manuel Kuhs et al.   CRYSTAL GROWTH & DESIGN

Creatine: Polymorphs Predicted and Found

(2014) Doris E. Braun et al.   CRYSTAL GROWTH & DESIGN

Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape

(2014) Doris E. Braun et al.   CRYSTAL GROWTH & DESIGN

Structure and stability of two polymorphs of creatine and its monohydrate

(2014) Jean-Baptiste Arlin et al.   CRYSTENGCOMM

New crystalline salt forms of levofloxacin: conformational analysis and attempts towards the crystal structure prediction of the anhydrous form

(2014) Shiv Shankar Singh et al.   CRYSTENGCOMM

A molecular picture of the problems in ensuring structural purity of tazofelone

(2014) Louise S. Price et al.   JOURNAL OF MOLECULAR STRUCTURE

Are Racemic Crystals Favored over Homochiral Crystals by Higher Stability or by Kinetics? Insights from Comparative Studies of Crystalline Stereoisomers

(2014) Angelo Gavezzotti et al.   JOURNAL OF ORGANIC CHEMISTRY

The solid-state continuum: a perspective on the interrelationships between different solid-state forms in drug substance and drug product

(2014) David P. Elder et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

New Solvates of an Old Drug Compound (Phenobarbital): Structure and Stability

(2014) Neslihan Zencirci et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape

(2014) Hugh P. G. Thompson et al.   Chemical Science

Towards Exhaustive and Automated High-Throughput Screening for Crystalline Polymorphs

(2014) Laura Y. Pfund et al.   ACS Combinatorial Science

Assessing the performance of density functional theory in optimizing molecular crystal structure parameters

(2014) Jack Binns et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Structure determination from powder data without prior indexing, using a similarity measure based on cross-correlation functions

(2014) Stefan Habermehl et al.   Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials

Conformational Polymorphism

(2013) Aurora J. Cruz-Cabeza et al.   CHEMICAL REVIEWS

Predicting crystal structures of organic compounds

(2013) Sarah L. Price   CHEMICAL SOCIETY REVIEWS

Determination of the Crystal Structure of a New Polymorph of Theophylline

(2013) Mark D. Eddleston et al.   CHEMISTRY-A EUROPEAN JOURNAL

Polymorph Identification and Crystal Structure Determination by a Combined Crystal Structure Prediction and Transmission Electron Microscopy Approach

(2013) Mark D. Eddleston et al.   CHEMISTRY-A EUROPEAN JOURNAL

Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening

(2013) Salima Z. Ismail et al.   CRYSTAL GROWTH & DESIGN

Crystal Structure Prediction of a Flexible Molecule of Pharmaceutical Interest with Unusual Polymorphic Behavior

(2013) John Kendrick et al.   CRYSTAL GROWTH & DESIGN

The Amorphous Form of Salicylsalicylic Acid: Experimental Characterization and Computational Predictability

(2013) Matthew Habgood et al.   CRYSTAL GROWTH & DESIGN

Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine

(2013) Rajni M. Bhardwaj et al.   CRYSTAL GROWTH & DESIGN

De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

(2013) Maria Baias et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The curious case of (caffeine)·(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal

(2013) Dejan-Krešimir Bučar et al.   Chemical Science

Polymorphism, what it is and how to identify it: a systematic review

(2013) Jean-Pierre Brog et al.   RSC Advances

The polymorphs of ROY: application of a systematic crystal structure prediction technique

(2012) Manolis Vasileiadis et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids

(2012) Ogaga G. Uzoh et al.   CRYSTAL GROWTH & DESIGN

The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole

(2012) John Spencer et al.   CRYSTENGCOMM

Crystal structure determination by combined synchrotronpowder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrined-tartrate

(2012) Han Wu et al.   CRYSTENGCOMM

Rotigotine transdermal patch for the treatment of Parkinson’s Disease

(2012) Santiago Perez-Lloret et al.   FUNDAMENTAL & CLINICAL PHARMACOLOGY

Nonamorphism in Flufenamic Acid and a New Record for a Polymorphic Compound with Solved Structures

(2012) Vilmalí López-Mejías et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Current Computational Approaches to Support Pharmaceutical Solid Form Selection

(2012) Yuriy A. Abramov   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Specialized Solid Form Screening Techniques

(2012) Ann Newman   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

(2011) David A. Bardwell et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Polymorphic form IV of olanzapine

(2011) Ranjit Thakuria et al.   ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS

Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids

(2011) Doris E. Braun et al.   CHEMICAL COMMUNICATIONS

A strategy for producing predicted polymorphs: catemeric carbamazepine form V

(2011) Jean-Baptiste Arlin et al.   CHEMICAL COMMUNICATIONS

Prediction of the Unknown Crystal Structure of Creatine Using Fully Quantum Mechanical Methods

(2011) Matthew D. King et al.   CRYSTAL GROWTH & DESIGN

Pharmaceutical Crystallization

(2011) Jie Chen et al.   CRYSTAL GROWTH & DESIGN

Form II Caffeine: A Case Study for Confirming and Predicting Disorder in Organic Crystals

(2011) Matthew Habgood   CRYSTAL GROWTH & DESIGN

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

(2011) Andrei V. Kazantsev et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Crystal Polymorphism in Chemical Process Development

(2011) Alfred Y. Lee et al.   Annual Review of Chemical and Biomolecular Engineering

Current approaches to predicting molecular organic crystal structures

(2011) Graeme M. Day   Crystallography Reviews

Polymorphism in Molecular Solids: An Extraordinary System of Red, Orange, and Yellow Crystals

(2010) Lian Yu   ACCOUNTS OF CHEMICAL RESEARCH

Development of a Targeted Polymorph Screening Approach for a Complex Polymorphic and Highly Solvating API

(2010) Anthony M. Campeta et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution1H Solid-State NMR Spectroscopy

(2010) Elodie Salager et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

(2010) Sarah L. Price et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The delicate balance between gelation and crystallisation: structural and computational investigations

(2010) Dave J. Adams et al.   Soft Matter

Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

(2009) Aurora J. Cruz-Cabeza et al.   CHEMISTRY-A EUROPEAN JOURNAL

Crystallization of Metastable Polymorphs of Phenobarbital by Isomorphic Seeding†

(2009) Neslihan Zencirci et al.   CRYSTAL GROWTH & DESIGN

Analysis of 50 Crystal Structures Containing Carbamazepine Using theMaterialsModule ofMercury CSD

(2009) Scott L. Childs et al.   CRYSTAL GROWTH & DESIGN

Why Do Organic Compounds Crystallise Well or Badly or Ever so Slowly? Why Is Crystallisation Nevertheless Such a Good Purification Technique?†

(2009) Michael B. Hursthouse et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

(2008) Sarah (Sally) L. Price   ACCOUNTS OF CHEMICAL RESEARCH

Solid state characterisation of four solvates of R-cinacalcet hydrochloride

(2008) Doris E. Braun et al.   CRYSTENGCOMM

Enhancement of oral bioavailability of an HIV-attachment inhibitor by nanosizing and amorphous formulation approaches

(2008) Michael G. Fakes et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Improving Powder Flow Properties of Citric Acid by Crystal Hydration

(2008) Changquan (Calvin) Sun   JOURNAL OF PHARMACEUTICAL SCIENCES

Tailor-Made Force Fields for Crystal-Structure Prediction

(2008) Marcus A. Neumann   JOURNAL OF PHYSICAL CHEMISTRY B

The observed and energetically feasible crystal structures of 5-substituted uracils

(2008) Sarah A. Barnett et al.   NEW JOURNAL OF CHEMISTRY