ReviewChemical science2023
Frontiers of molecular crystal structure prediction for pharmaceuticals and functional organic materials.
Review in Chemical science, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
37 citing papers in PubMed.
- NMR crystallography of the high-pressure form of a multi-component active pharmaceutical ingredient.Chemical science · 2026Article
- Exploring celecoxib polymorph landscape using AIMNet2 machine learning interatomic potential.Chemical science · 2026Article
- Engineering Small-Molecule Proton-Transfer Ferroelectrics by Crystal Structure Prediction: Design Limits at the Salt-Cocrystal Boundary.Chemistry of materials : a publication of the American Chemical Society · 2026Article
- Quantitative Prediction of Exchangeable Proton Chemical Shifts.Nature communications · 2026Article
- MXtalTools: A Toolkit for Machine Learning on Molecular Crystals.Journal of chemical information and modeling · 2026Article
- From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes.Chemical science · 2026Article
- Open Molecular Crystals 2025 (OMC25) dataset and models.Scientific data · 2026Article
- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
- ML-Driven Pharmaceutical Cocrystal Technology: Advances in Screening, Property Prediction and Applications.AAPS PharmSciTech · 2026Review
- On artificial crystal structure generation for solving the phase problem with deep learning.Acta crystallographica. Section A, Foundations and advances · 2026Article
- Article
- 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
- Assessing Polymorph Stability and Phase Transitions at Finite Temperature: Integrating Crystal Structure Prediction, Lattice Dynamics, and Molecular Dynamics.Journal of chemical theory and computation · 2025Article
- Exploring organic chemical space for materials discovery using crystal structure prediction-informed evolutionary optimisation.Nature communications · 2025Article
- Enabling technology for accelerated discovery of supramolecular materials.Chemical science · 2025Review
- Benchmark Measurements for Energetic Salts: A Prerequisite toward Improved Estimation Methods for Lattice Enthalpy.ACS omega · 2025Article
- Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.Journal of the American Chemical Society · 2025Article
- Comparison between the crystal structures of racemic and enantiopure aryl benzyl sulfoxides.RSC advances · 2025Article
- Data-driven organic solubility prediction at the limit of aleatoric uncertainty.Nature communications · 2025Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
1 author.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The reliability of organic molecular crystal structure prediction has improved tremendously in recent years. Crystal structure predictions for small, mostly rigid molecules are quickly becoming routine. Structure predictions for larger, highly flexible molecules are more challenging, but their crystal structures can also now be predicted with increasing rates of success. These advances are ushering in a new era where crystal structure prediction drives the experimental discovery of new solid forms. After briefly discussing the computational methods that enable successful crystal structure prediction, this perspective presents case studies from the literature that demonstrate how state-of-the-art crystal structure prediction can transform how scientists approach problems involving the organic solid state. Applications to pharmaceuticals, porous organic materials, photomechanical crystals, organic semi-conductors, and nuclear magnetic resonance crystallography are included. Finally, efforts to improve our understanding of which predicted crystal structures can actually be produced experimentally and other outstanding challenges are discussed.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.