| # | Title | Journal | Year | Citations |
|---|
| 1 | The Cambridge Structural Database: a quarter of a million crystal structures and rising | Acta Crystallographica Section B: Structural Science | 2002 | 9,950 |
| 2 | Mercury CSD 2.0– new features for the visualization and investigation of crystal structures | Journal of Applied Crystallography | 2008 | 7,887 |
| 3 | The Cambridge Structural Database | Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials | 2016 | 7,159 |
| 4 | Mercury: visualization and analysis of crystal structures | Journal of Applied Crystallography | 2006 | 6,260 |
| 5 | Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen | Journal of Molecular Biology | 1997 | 5,937 |
| 6 | cclib: A library for package‐independent computational chemistry algorithms | Journal of Computational Chemistry | 2008 | 4,766 |
| 7 | New software for searching the Cambridge Structural Database and visualizing crystal structures | Acta Crystallographica Section B: Structural Science | 2002 | 2,791 |
| 8 | Mercury 4.0: from visualization to analysis, design and prediction | Journal of Applied Crystallography | 2020 | 2,598 |
| 9 | Improved protein-ligand docking using GOLD | Proteins: Structure, Function and Bioinformatics | 2003 | 2,417 |
| 10 | Intermolecular Nonbonded Contact Distances in Organic Crystal Structures: Comparison with Distances Expected from van der Waals Radii | The Journal of Physical Chemistry | 1996 | 1,372 |
| 11 | The Cambridge Structural Database in Retrospect and Prospect | Angewandte Chemie - International Edition | 2014 | 1,004 |
| 12 | Retrieval of Crystallographically-Derived Molecular Geometry Information | Journal of Chemical Information and Computer Sciences | 2004 | 842 |
| 13 | Water clusters in organic molecular crystals | CrystEngComm | 2002 | 593 |
| 14 | DASH: a program for crystal structure determination from powder diffraction data | Journal of Applied Crystallography | 2006 | 495 |
| 15 | Physical stability enhancement of theophylline via cocrystallization | International Journal of Pharmaceutics | 2006 | 488 |
| 16 | The packing density in proteins: standard radii and volumes 1 1Edited by J. M. Thornton | Journal of Molecular Biology | 1999 | 482 |
| 17 | Applications of the Cambridge Structural Database in organic chemistry and crystal chemistry | Acta Crystallographica Section B: Structural Science | 2002 | 475 |
| 18 | Acid–base crystalline complexes and the pKa rule | CrystEngComm | 2012 | 464 |
| 19 | Extended motifs from water and chemical functional groups in organic molecular crystals | CrystEngComm | 2003 | 430 |
| 20 | A new test set for validating predictions of protein-ligand interaction | Proteins: Structure, Function and Bioinformatics | 2002 | 416 |
| 21 | A review of methods for the calculation of solution free energies and the modelling of systems in solution | Physical Chemistry Chemical Physics | 2015 | 389 |
| 22 | A test of crystal structure prediction of small organic molecules | Acta Crystallographica Section B: Structural Science | 2000 | 376 |
| 23 | A third blind test of crystal structure prediction | Acta Crystallographica Section B: Structural Science | 2005 | 373 |
| 24 | Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test | Acta Crystallographica Section B: Structural Science | 2011 | 358 |
| 25 | Solvent-drop grinding: green polymorph control of cocrystallisationElectronic supplementary information (ESI) available: additional powder XRD patterns. See http://www.rsc.org/suppdata/cc/b4/b400978a/ | Chemical Communications | 2004 | 357 |
| 26 | Bond lengths in organic and metal-organic compounds revisited:X—H bond lengths from neutron diffraction data | Acta Crystallographica Section B: Structural Science | 2010 | 357 |
| 27 | Screening for Inclusion Compounds and Systematic Construction of Three-Component Solids by Liquid-Assisted Grinding | Angewandte Chemie - International Edition | 2006 | 339 |
| 28 | Crystal structure prediction of small organic molecules: a second blind test | Acta Crystallographica Section B: Structural Science | 2002 | 334 |
| 29 | IsoStar: a library of information about nonbonded interactions | Journal of Computer-Aided Molecular Design | 1997 | 289 |
| 30 | COMPACK: a program for identifying crystal structure similarity using distances | Journal of Applied Crystallography | 2005 | 286 |
| 31 | Comparing protein-ligand docking programs is difficult | Proteins: Structure, Function and Bioinformatics | 2005 | 275 |
| 32 | Water Oligomers in Crystal Hydrates—What's News and What Isn't? | Angewandte Chemie - International Edition | 2006 | 265 |
| 33 | Mechanochemical conversion of a metal oxide into coordination polymers and porous frameworks using liquid-assisted grinding (LAG) | CrystEngComm | 2009 | 214 |
| 34 | Hydrogen-bond directionality at the donor H atom—analysis of interaction energies and database statistics | CrystEngComm | 2009 | 208 |
| 35 | SuperStar: A Knowledge-based Approach for Identifying Interaction Sites in Proteins | Journal of Molecular Biology | 1999 | 207 |
| 36 | Cambridge Structural Database Analysis of Molecular Complementarity in Cocrystals | Crystal Growth and Design | 2009 | 201 |
| 37 | Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups | Journal of Computational Chemistry | 1997 | 195 |
| 38 | A Million Crystal Structures: The Whole Is Greater than the Sum of Its Parts | Chemical Reviews | 2019 | 191 |
| 39 | Organic crystal hydrates: what are the important factors for formation | CrystEngComm | 2007 | 175 |
| 40 | Selective polymorph transformation via solvent-drop grinding | Chemical Communications | 2005 | 169 |
| 41 | Rules governing the crystal packing of mono- and dialcohols | Acta Crystallographica Section B: Structural Science | 2001 | 156 |
| 42 | Use of molecular docking computational tools in drug discovery | Progress in Medicinal Chemistry | 2021 | 154 |
| 43 | Potential and Limitations of Ensemble Docking | Journal of Chemical Information and Modeling | 2012 | 149 |
| 44 | Achiral molecules in non-centrosymmetric space groups | Chemical Communications | 2005 | 146 |
| 45 | Atomic Interactions and Profile of Small Molecules Disrupting Protein–Protein Interfaces: the TIMBAL Database | Chemical Biology and Drug Design | 2009 | 144 |
| 46 | New software for statistical analysis of Cambridge Structural Database data | Journal of Applied Crystallography | 2011 | 144 |
| 47 | Knowledge-based model of hydrogen-bonding propensity in organic crystals | Acta Crystallographica Section B: Structural Science | 2007 | 143 |
| 48 | Pose prediction and virtual screening performance of GOLD scoring functions in a standardized test | Journal of Computer-Aided Molecular Design | 2012 | 138 |
| 49 | Screening for crystalline salts via mechanochemistry | Chemical Communications | 2006 | 131 |
| 50 | WebCSD: the online portal to the Cambridge Structural Database | Journal of Applied Crystallography | 2010 | 125 |
