Will it crystallise? Predicting crystallinity of molecular materials

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

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

RFCRYS: Sequence-based protein crystallization propensity prediction by means of random forest

(2012) Samad Jahandideh et al.   JOURNAL OF THEORETICAL BIOLOGY

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

Feature selection for support vector machines with RBF kernel

(2011) Quanzhong Liu et al.   ARTIFICIAL INTELLIGENCE REVIEW

Sequence-based prediction of protein crystallization, purification and production propensity

(2011) Marcin J. Mizianty et al.   BIOINFORMATICS

Extended-Connectivity Fingerprints

(2010) David Rogers et al.   Journal of Chemical Information and Modeling

XANNpred: Neural nets that predict the propensity of a protein to yield diffraction-quality crystals

(2010) Ian M. Overton et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

(2009) Graeme M. Day et al.   ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE

Editorial

(2009) William T. A. Harrison et al.   ACTA CRYSTALLOGRAPHICA SECTION E-STRUCTURE REPORTS ONLINE

QSPR Study on the Estimation of Solubility of Drug-like Organic Compounds: A Case of Barbiturates

(2009) Bruno Louis et al.   Chemical Biology & Drug Design

Crystal Growth Mechanisms, Transport Enhanced Crystallization

(2009) Dale L. Schruben et al.   CRYSTAL GROWTH & DESIGN

Structural Features in Crystals of Derivatives of Benzene with Multiple Contiguous Phenyl Substituents

(2009) Eric Gagnon et al.   CRYSTAL GROWTH & DESIGN

A novel QSPR model for prediction of lower flammability limits of organic compounds based on support vector machine

(2009) Yong Pan et al.   JOURNAL OF HAZARDOUS MATERIALS

Anarchy in the solid state: structural dependence on glass-forming ability in triazine-based molecular glasses

(2009) James D. Wuest et al.   TETRAHEDRON

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

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

Crystallization and Crystallinity of Fluticasone Propionate

(2008) Darragh Murnane et al.   CRYSTAL GROWTH & DESIGN

From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape

(2008) Sarah L. Price   PHYSICAL CHEMISTRY CHEMICAL PHYSICS