ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2024
The seventh blind test of crystal structure prediction: structure generation methods.
Abstract read
In one paragraph
Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 26 papers.
0numbers the graph read from it
0cells of the map it votes in
26citing papers in PubMed
–field-weighted citation impact
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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
26 citing papers in PubMed.
- 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
- New Insights into the Structure and Thermodynamic Stability of Polymorphs I and II of the Nicotinamide:Adipic Acid Co-Crystal: A BEST-CSP Study.Crystal growth & design · 2026Article
- Accelerating Prediction of Complex Molecular Crystals by Sensible Selection of Asymmetric Units.Journal of chemical theory and computation · 2026Article
- Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes.Journal of chemical theory and computation · 2026Article
- Can Machine Learning Predict the Space Group Preference of Organic Molecules?Crystal growth & design · 2026Article
- From crystal structure prediction to polymorphic behaviour: Monte Carlo threshold mapping of crystal energy landscapes.Chemical science · 2026Article
- Crystal Structure Prediction for Aprotic Ionic Liquids - Searching for the Unknown.Crystal growth & design · 2026Article
- Structure prediction of porous organic crystals.RSC advances · 2026Article
- BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs.Crystal growth & design · 2026Article
- A Conceptual Framework for the Crystallizability of Organic Compounds.Journal of the American Chemical Society · 2025Article
- Sampling High-Dimensional Conformational Free Energy Landscapes of Active Pharmaceutical Ingredients.Journal of chemical theory and computation · 2025Article
- 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
- Genarris 3.0: Generating Close-Packed Molecular Crystal Structures with Rigid Press.Journal of chemical theory and computation · 2025Article
- Efficient Molecular Crystal Structure Prediction and Stability Assessment with AIMNet2 Neural Network Potentials.Crystal growth & design · 2025Article
- An Adapted Similarity Kernel and Generalized Convex Hull for Molecular Crystal Structure Prediction.Crystal growth & design · 2025Article
- Lattice Energy Partitions in Crystals of Flexible Molecules and the 40% Limit.Journal of the American Chemical Society · 2025Article
- 3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations.Communications chemistry · 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
155 authors.
Lily M HunnisettThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Jonas NymanThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Nicholas FranciaThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.ORCID 0000-0003-0936-2342
Nathan S AbrahamAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.ORCID 0000-0002-4707-909X
Claire S AdjimanDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.ORCID 0000-0002-4573-7722
Srinivasulu AitipamulaInstitute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore.
Tamador AlkhidirGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
Mubarak AlmehairbiGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
Andrea AnelliRoche Pharma Research and Early Development, Therapeutic Modalities, Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd, Grenzacherstrasse 124, 4070 Basel, Switzerland.
Dylan M AnstineDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
John E AnthonyDepartment of Chemistry, University of Kentucky, Lexington, KY 40506, USA.
Joseph E ArnoldSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Faezeh BahramiDepartment of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran.
Michael A BellucciXtalPi Inc., 245 Main Street, Cambridge, MA 02142, USA.
Rajni M BhardwajAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
Imanuel BierDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Joanna A BisCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
A Daniel BoeseUniversity of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria.ORCID 0000-0001-7388-778X
David H BowskillDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
James BramleySchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Jan Gerit BrandenburgGroup Science and Technology Office, Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany.
Doris E BraunUniversity of Innsbruck, Institute of Pharmacy, Innrain 52c, A-6020 Innsbruck, Austria.ORCID 0000-0003-0503-4448
Patrick W V ButlerSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0003-2842-836X
Joseph CaddenInstitute of Sustainability for Chemicals, Energy and Environment (ISCE2), Agency for Science, Technology and Research (A*STAR), 1 Pesek Road, Jurong Island, Singapore 627833, Republic of Singapore.ORCID 0000-0002-2747-7277
Stephen CarinoCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
Eric J ChanDepartment of Chemistry, New York University, New York, NY 10003, USA.
Chao ChangXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Bingqing ChengInstitute of Science and Technology Austria, Klosterneuburg 3400, Austria.ORCID 0000-0002-3584-9632
Sarah M ClarkeDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0009-0000-6355-5669
Simon J ColesSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0001-8414-9272
Richard I CooperDepartment of Chemistry, University of Oxford, 12 Mansfield Road, Oxford OX1 3TA, UK.ORCID 0000-0001-9651-6308
Ricky CouchCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
Ramon CuadradoSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Tom DardenOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
Graeme M DaySchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.ORCID 0000-0001-8396-2771
Hanno DietrichAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.ORCID 0000-0003-2622-438X
Yiming DingDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Antonio DiPasqualeGenentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA.ORCID 0000-0002-9265-8381
Bhausaheb DhokaleDepartment of Chemistry, University of Wyoming, Laramie, Wyoming 82071, USA.ORCID 0000-0001-7520-4727
Bouke P van EijckUniversity of Utrecht (Retired), Department of Crystal and Structural Chemistry, Padualaan 8, 3584 CH Utrecht, The Netherlands.
Mark R J ElsegoodChemistry Department, Loughborough University, Loughborough LE11 3TU, UK.ORCID 0000-0002-8984-4175
Dzmitry FirahaAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Wenbo FuXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.ORCID 0000-0002-3552-9452
Kaori FukuzawaGraduate School of Pharmaceutical Sciences, Osaka University, 1-6 Yamadaoka, Suita, Osaka 656-0871, Japan.ORCID 0000-0001-5357-8250
Joseph GloverSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Hitoshi GotoInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.
Chandler GreenwellXtalPi Inc., 245 Main Street, Cambridge, MA 02142, USA.
Rui GuoDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Jürgen HarterThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.ORCID 0009-0007-6923-5982
Julian HelfferichAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Detlef W M HofmannCRS4, Loc. Piscina Mana 1, 09050 Pula, Italy.
Johannes HojaUniversity of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria.ORCID 0000-0003-4138-2124
John HoneSyngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.ORCID 0000-0002-1997-2796
Richard HongAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
Geoffrey HutchisonDepartment of Chemistry, University of Pittsburgh, 219 Parkman Avenue, Pittsburgh, PA 15260, USA.
Yasuhiro IkabataInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.ORCID 0000-0003-3811-2908
Olexandr IsayevDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
Ommair IshaqueDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0002-6425-6107
Varsha JainOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
Yingdi JinXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Aling JingDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
Erin R JohnsonDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0000-0002-5651-468X
Ian JonesSyngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.
K V Jovan JoseSchool of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India.
Elena A KabovaSchool of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.
Adam KeatesSyngenta Ltd, Jealott's Hill International Research Station, Berkshire, RG42 6EY, UK.
Paul F KellyChemistry Department, Loughborough University, Loughborough LE11 3TU, UK.
Dmitry KhakimovN. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 47, Moscow 119991, Russia.
Stefanos KonstantinopoulosDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
Liudmila N KuleshovaFlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany.ORCID 0000-0002-1656-4244
He LiXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Xiaolu LinXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Alexander ListUniversity of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria.
Congcong LiuXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Yifei Michelle LiuAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Zenghui LiuXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Zhi Pan LiuShanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
Joseph W LubachGenentech, Inc., 1 DNA Way, South San Francisco, CA 94080, USA.
Noa MaromDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.ORCID 0000-0002-1508-1312
Alexander A MaryewskiSkolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.
Hiroyuki MatsuiGraduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan.ORCID 0000-0003-1956-9603
Alessandra MatteiAbbVie Inc., Research & Development, 1 N Waukegan Road, North Chicago, IL 60064, USA.
R Alex MayoDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.
John W MelkumovDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0001-5440-2476
Sharmarke MohamedGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.ORCID 0000-0002-5195-2533
Zahrasadat Momenzadeh AbardehSkolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.
Hari S MuddanaOpenEye Scientific Software, 9 Bisbee Court, Santa Fe, NM 87508, USA.
Naofumi NakayamaCONFLEX Corporation, Shinagawa Center building 6F, 3-23-17 Takanawa, Minato-ku, Tokyo 108-0074, Japan.ORCID 0000-0002-1316-1861
Kamal Singh NayalDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.
Marcus A NeumannAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Rahul NikharDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0001-6828-7376
Shigeaki ObataInformation and Media Center, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.
Dana O'ConnorDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Artem R OganovSkolkovo Institute of Science and Technology, Bolshoy Boulevard 30, 121205 Moscow, Russia.
Koji OkuwakiSchool of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.ORCID 0000-0002-4510-5717
Alberto Otero-de-la-RozaDepartment of Analytical and Physical Chemistry, Faculty of Chemistry, University of Oviedo, Julián Clavería 8, 33006 Oviedo, Spain.
Constantinos C PantelidesDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
Sean ParkinDepartment of Chemistry, University of Kentucky, Lexington, KY 40506, USA.
Chris J PickardDepartment of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, UK.
Luca PiliaDepartment of Mechanical, Chemical and Materials Engineering, University of Cagliari, Via Marengo 2, 09123 Cagliari, Italy.ORCID 0000-0001-8753-7094
Tatyana PivinaN. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Leninskiy Prospekt 47, Moscow 119991, Russia.
Rafał PodeszwaInstitute of Chemistry, University of Silesia in Katowice, Szkolna 9, 40-006 Katowice, Poland.
Alastair J A PriceDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0000-0003-3239-8319
Louise S PriceDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.ORCID 0000-0002-7633-1987
Sarah L PriceDepartment of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Michael R ProbertSchool of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK.ORCID 0000-0002-2412-7917
Angeles PulidoThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Gunjan Rajendra RamtekeSchool of Chemistry, University of Hyderabad, Professor C.R. Rao Road, Gachibowli, Hyderabad, 500046 Telangana, India.
Atta Ur RehmanDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.ORCID 0000-0003-4330-2837
Susan M Reutzel-EdensThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Jutta RogalFaculty of Physics, Freie Universität Berlin, Arnimallee 14, 14195 Berlin, Germany.ORCID 0000-0002-6268-380X
Marta J RossSchool of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.ORCID 0000-0003-1830-7150
Adrian F RumsonDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.ORCID 0009-0004-1737-0267
Ghazala SadiqThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Zeinab M SaeedGreen Chemistry and Materials Modelling Laboratory, Khalifa University of Science and Technology, PO Box 127788, Abu Dhabi, United Arab Emirates.
Alireza SalimiDepartment of Chemistry, Faculty of Science, Science Boulevard, Ferdowsi University of Mashhad, Mashhad, Iran.ORCID 0000-0003-0413-2185
Matteo SalvalaglioDepartment of Chemical Engineering, University College London, Torrington Place, London WC1E 7JE, UK.ORCID 0000-0003-3371-2090
Leticia Sanders de AlmadaDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
Kiran SasikumarAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.
Sivakumar SekharanDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Cheng ShangShanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Key Laboratory of Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China.
Kenneth ShanklandSchool of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AD, UK.ORCID 0000-0001-6566-0155
Kotaro ShinoharaGraduate School of Organic Materials Science, Yamagata University, 4-3-16 Jonan, Yonezawa 992-8510, Yamagata, Japan.
Baimei ShiXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.ORCID 0000-0001-9039-2156
Xuekun ShiXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
A Geoffrey SkillmanDepartment of Chemistry, Dalhousie University, 6274 Coburg Road, Dalhousie, Halifax, Canada.
Hongxing SongDepartment of Chemistry, New York University, New York, NY 10003, USA.
Nina StrasserUniversity of Graz, Department of Chemistry, Heinrichstrasse 28, Graz, Austria.ORCID 0000-0003-3103-9701
Jacco van de StreekAvant-garde Materials Simulation, Alte Strasse 2, 79249 Merzhausen, Germany.ORCID 0000-0002-3026-4213
Isaac J SugdenThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Guangxu SunXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Krzysztof SzalewiczDepartment of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
Benjamin I TanDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
Lu TanXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Frank TarczynskiCatalent Pharma Solutions, 160 Pharma Drive, Morrisville, NC 27560, USA.
Christopher R TaylorSchool of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Alexandre TkatchenkoDepartment of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg City, Luxembourg.
Rithwik TomDepartment of Materials Science and Engineering, Carnegie Mellon University, 5000 Forbes Avenue, Pittsburgh, PA 15213, USA.
Mark E TuckermanCourant Institute of Mathematical Sciences, New York University, New York, NY 10012, USA.
Yohei UtsumiSchool of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.
Leslie Vogt-MarantoDepartment of Chemistry, New York University, New York, NY 10003, USA.
Jake WeatherstonSchool of Natural and Environmental Sciences, Newcastle University, Kings Road, Newcastle NE1 7RU, UK.ORCID 0000-0002-8771-705X
Luke J WilkinsonChemistry Department, Loughborough University, Loughborough LE11 3TU, UK.ORCID 0000-0003-2245-5922
Robert D WillacyThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.
Lukasz WojtasDepartment of Chemistry, University of South Florida, USF Research Park, 3720 Spectrum Blvd, IDRB 202, Tampa, FL 33612 USA.
Grahame R WoollamNovartis Pharma AG, Basel 4002, Switzerland.ORCID 0000-0003-1417-1583
Zhuocen YangXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Etsuo YonemochiSchool of Pharmacy and Pharmaceutical Sciences, Hoshi University, 2-4-41 Ebara, Shinagawa-ku, Tokyo 142-8501, Japan.ORCID 0000-0001-5255-5129
Xin YueXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Qun ZengXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Yizu ZhangDepartment of Chemical Engineering, Sargent Centre for Process Systems Engineering and Institute for Molecular Science and Engineering, Imperial College London, London SW7 2AZ, UK.
Tian ZhouXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Yunfei ZhouXtalPi Inc., International Biomedical Innovation Park II 3F 2 Hongliu Road, Futian District, Shenzhen, Guangdong, China.
Roman ZubatyukDepartment of Chemistry, Carnegie Mellon University, 4400 Fifth Avenue, Pittsburgh, PA 15213, USA.ORCID 0000-0002-7285-9389
Jason C ColeThe Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK.ORCID 0000-0002-0291-6317
Funding
No grant is acknowledged in the PubMed record.
Abstract
A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.
Indexed as
blind testCambridge Structural Databasecrystal structure predictionlattice energypolymorphism
Identifiers
What OpenQuestion holds
Textmetadata
LicenceCC BY
Read underepoch 390
Registered trials
None linked
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.