Can computed crystal energy landscapes help understand pharmaceutical solids? (Q38805031)

6 September 2017

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6 August 2019

Can computed crystal energy landscapes help understand pharmaceutical solids? (English)

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pharmaceutical preparation

6 September 2017

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6 August 2019

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1

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6 September 2017

Doris E Braun

2

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author name string

Susan M Reutzel-Edens

series ordinal

3

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6 September 2017

language of work or name

English

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publication date

12 April 2016

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6 September 2017

4 June 2016

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6 August 2019

13

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inferred from page(s)

published in

Chemical Communications

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6 September 2017

6 August 2019

52

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6 September 2017

44

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6 September 2017

7065-7077

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Creative Commons Attribution 3.0 Unported

6 September 2017

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Modeling Polymorphic Molecular Crystals with Electronic Structure Theory

6 August 2019

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1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Facts and fictions about polymorphism.

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

The Future of Pharmaceutical Manufacturing Sciences

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Navigating the Waters of Unconventional Crystalline Hydrates

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Disappearing polymorphs revisited

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Crystal structure and prediction

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Many-body van der Waals interactions in molecules and condensed matter

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

New solvates of an old drug compound (phenobarbital): structure and stability.

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Processes to separate enantiomers

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Nonamorphism in flufenamic acid and a new record for a polymorphic compound with solved structures

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Crystal polymorphism in chemical process development.

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Rotigotine transdermal patch for the treatment of Parkinson's Disease

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Crystalline polymorph selection and discovery with polymer heteronuclei.

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Charge density of (-)-strychnine from 100 to 15 K, a comparison of four data sets.

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Elucidation of crystal form diversity of the HIV protease inhibitor ritonavir by high-throughput crystallization

9 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Ritonavir: an extraordinary example of conformational polymorphism

9 September 2017

2 references

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

9 September 2017

https://api.crossref.org/works/10.1039%2FC6CC00721J

Creatine: Polymorphs Predicted and Found

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach

25 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Predicting inclusion behaviour and framework structures in organic crystals

22 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

22 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Towards exhaustive and automated high-throughput screening for crystalline polymorphs

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

General computational algorithms for ab initio crystal structure prediction for organic molecules

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Conformational polymorphism.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Determination of the crystal structure of a new polymorph of theophylline

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

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

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Development of a targeted polymorph screening approach for a complex polymorphic and highly solvating API.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Polymorphism in molecular solids: an extraordinary system of red, orange, and yellow crystals

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Powder crystallography by combined crystal structure prediction and high-resolution 1H solid-state NMR spectroscopy

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Improving powder flow properties of citric acid by crystal hydration.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Tailor-made force fields for crystal-structure prediction

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Discovery of a solid solution of enantiomers in a racemate-forming system by seeding.

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Crystallization on confined engineered surfaces: a method to control crystal size and generate different polymorphs

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Determination of the structure of the violet pigment C22H12Cl2N6O4 from a non-indexed X-ray powder diagram

31 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5486446

Dealing with the Impact of Ritonavir Polymorphs on the Late Stages of Bulk Drug Process Development

31 August 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

Diversity in Single- and Multiple-Component Crystals. The Search for and Prevalence of Polymorphs and Cocrystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

A test of crystal structure prediction of small organic molecules

21 January 2018

2 references

https://api.crossref.org/works/10.1039%2FC6CC00721J

21 January 2018

12 December 2020

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

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

A versatile procedure for the identification, description and quantification of structural similarity in molecular crystals

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC6CC00721J

Are crystal structures predictable?

21 January 2018

1 reference

12 December 2020

Energy ranking of molecular crystals using density functional theory calculations and an empirical van der waals correction

1 reference

12 December 2020

A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital

1 reference

12 December 2020

Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

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

1 reference

12 December 2020

A strategy for producing predicted polymorphs: catemeric carbamazepine form V

1 reference

12 December 2020

Polymorphic form IV of olanzapine

1 reference

12 December 2020

Why don't we find more polymorphs?

1 reference

12 December 2020

Predicting crystal structures of organic compounds

1 reference

12 December 2020

Are racemic crystals favored over homochiral crystals by higher stability or by kinetics? Insights from comparative studies of crystalline stereoisomers

1 reference

12 December 2020

Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs

1 reference

12 December 2020

Identifiers

DOI

10.1039/C6CC00721J

1 reference

6 September 2017

1 reference

6 September 2017

PubMed publication ID

27067116

1 reference