ReviewChemical communications (Cambridge, England)2016
Can computed crystal energy landscapes help understand pharmaceutical solids?
Review in Chemical communications (Cambridge, England), 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 42 papers.
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Who cites it
42 citing papers in PubMed.
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
- Predicting the ritonavir crisis by revisiting the polymorph landscape with crystal structure prediction and form 4 structure solution.Communications chemistry · 2025Article
- From polymorphs to cocrystals and salts: successfully predicting axitinib's challenging crystal forms.Chemical science · 2025Article
- Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation.Nature communications · 2025Article
- Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press.Journal of chemical theory and computation · 2025Article
- Taming Tautomerism in Organic Crystal Structure Prediction.Journal of the American Chemical Society · 2025Article
- Enantiopurity by Directed Evolution of Crystal Stabilities and Nonequilibrium Crystallization.Journal of the American Chemical Society · 2025Article
- A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study.Nature communications · 2025Article
- Large-Scale Parameter Estimation for Crystal Structure Prediction. Part 1: Dataset, Methodology, and Implementation.Journal of chemical theory and computation · 2024Article
- First-Principles Models of Polymorphism of Pharmaceuticals: Maximizing the Accuracy-to-Cost Ratio.Journal of chemical theory and computation · 2024Article
- Polymorph Identification for Flexible Molecules: Linear Regression Analysis of Experimental and Calculated Solution- and Solid-State NMR Data.The journal of physical chemistry. A · 2024Article
- Comprehensive Insights into Sulfaguanidine in the Solid State: An Experimental and Computational Study.Crystal growth & design · 2024Article
- Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.Chemical science · 2023Review
- Vapor Sorption and Halogen-Bond-Induced Solid-Form Rearrangement of a Porous Pharmaceutical.Crystal growth & design · 2023Article
- Inverse Design of Tetracene Polymorphs with Enhanced Singlet Fission Performance by Property-Based Genetic Algorithm Optimization.Chemistry of materials : a publication of the American Chemical Society · 2023Article
- XDM-corrected hybrid DFT with numerical atomic orbitals predicts molecular crystal lattice energies with unprecedented accuracy.Chemical science · 2023Article
- A theoretical framework for the design of molecular crystal engines.Chemical science · 2023Article
- Designer Gelators for the Crystallization of a Salt Active Pharmaceutical Ingredient-Mexiletine Hydrochloride.Crystal growth & design · 2022Article
- Efficient Crystal Structure Prediction for Structurally Related Molecules with Accurate and Transferable Tailor-Made Force Fields.Journal of chemical theory and computation · 2022Article
- Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III.Crystal growth & design · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
Computational crystal structure prediction (CSP) methods can now be applied to the smaller pharmaceutical molecules currently in drug development. We review the recent uses of computed crystal energy landscapes for pharmaceuticals, concentrating on examples where they have been used in collaboration with industrial-style experimental solid form screening. There is a strong complementarity in aiding experiment to find and characterise practically important solid forms and understanding the nature of the solid form landscape.
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Registered trials
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