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Colin R. Groom

Bio: Colin R. Groom is an academic researcher from University of Cambridge. The author has contributed to research in topics: Crystal structure prediction & Druggability. The author has an hindex of 27, co-authored 53 publications receiving 13081 citations. Previous affiliations of Colin R. Groom include Massey University & University of Leeds.


Papers
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Journal ArticleDOI
TL;DR: The creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures, are described.
Abstract: The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

6,313 citations

Journal ArticleDOI
TL;DR: An assessment of the number of molecular targets that represent an opportunity for therapeutic intervention is crucial to the development of post-genomic research strategies within the pharmaceutical industry.
Abstract: An assessment of the number of molecular targets that represent an opportunity for therapeutic intervention is crucial to the development of post-genomic research strategies within the pharmaceutical industry. Now that we know the size of the human genome, it is interesting to consider just how many molecular targets this opportunity represents. We start from the position that we understand the properties that are required for a good drug, and therefore must be able to understand what makes a good drug target.

3,037 citations

Journal ArticleDOI
TL;DR: The origins of the CCDC are traced, the growth of the CSD and its extensive associated software system are described, and its impact and value are summarized as a basis for research in structural chemistry, materials science and the life sciences, including drug discovery and drug development.
Abstract: The Cambridge Crystallographic Data Centre (CCDC) was established in 1965 to record numerical, chemical and bibliographic data relating to published organic and metal–organic crystal structures. The Cambridge Structural Database (CSD) now stores data for nearly 700 000 structures and is a comprehensive and fully retrospective historical archive of small-molecule crystallography. Nearly 40 000 new structures are added each year. As X-ray crystallography celebrates its centenary as a subject, and the CCDC approaches its own 50th year, this article traces the origins of the CCDC as a publicly funded organization and its onward development into a self-financing charitable institution. Principally, however, we describe the growth of the CSD and its extensive associated software system, and summarize its impact and value as a basis for research in structural chemistry, materials science and the life sciences, including drug discovery and drug development. Finally, the article considers the CCDC’s funding model in relation to open access and open data paradigms.

974 citations

Journal ArticleDOI
Anthony M. Reilly1, Richard I. Cooper2, Claire S. Adjiman3, Saswata Bhattacharya4, A. Daniel Boese5, Jan Gerit Brandenburg6, Peter J. Bygrave7, Rita Bylsma8, J.E. Campbell7, Roberto Car9, David H. Case7, Renu Chadha10, Jason C. Cole1, Katherine Cosburn11, Katherine Cosburn12, Herma M. Cuppen8, Farren Curtis13, Farren Curtis11, Graeme M. Day7, Robert A. DiStasio14, Robert A. DiStasio9, Alexander Dzyabchenko, Bouke P. van Eijck15, Dennis M. Elking16, Joost A. van den Ende8, Julio C. Facelli17, Marta B. Ferraro18, Laszlo Fusti-Molnar16, Christina-Anna Gatsiou3, Thomas S. Gee7, René de Gelder8, Luca M. Ghiringhelli4, Hitoshi Goto19, Stefan Grimme6, Rui Guo20, D. W. M. Hofmann21, Johannes Hoja4, Rebecca K. Hylton20, Luca Iuzzolino20, Wojciech Jankiewicz22, Daniël T. de Jong8, John Kendrick1, Niek J. J. de Klerk8, Hsin-Yu Ko9, L. N. Kuleshova, Xiayue Li11, Xiayue Li23, Sanjaya Lohani11, Frank J. J. Leusen1, Albert M. Lund16, Albert M. Lund17, Jian Lv4, Yanming Ma4, Noa Marom13, Noa Marom11, Artëm E. Masunov, Patrick McCabe1, David P. McMahon7, Hugo Meekes8, Michael P. Metz10, Alston J. Misquitta11, Sharmarke Mohamed12, Bartomeu Monserrat24, Richard J. Needs13, Marcus A. Neumann, Jonas Nyman7, Shigeaki Obata19, Harald Oberhofer15, Artem R. Oganov, Anita M. Orendt17, Gabriel Ignacio Pagola18, Constantinos C. Pantelides3, Chris J. Pickard20, Chris J. Pickard1, Rafał Podeszwa22, Louise S. Price20, Sarah L. Price20, Angeles Pulido7, Murray G. Read1, Karsten Reuter15, Elia Schneider20, Christoph Schober15, Gregory P. Shields1, Pawanpreet Singh10, Isaac J. Sugden3, Krzysztof Szalewicz10, Christopher R. Taylor7, Alexandre Tkatchenko25, Alexandre Tkatchenko26, Mark E. Tuckerman27, Mark E. Tuckerman28, Mark E. Tuckerman29, Francesca Vacarro11, Francesca Vacarro30, Manolis Vasileiadis3, Álvaro Vázquez-Mayagoitia2, Leslie Vogt20, Yanchao Wang4, Rona E. Watson20, Gilles A. de Wijs8, Jack Yang7, Qiang Zhu16, Colin R. Groom1 
TL;DR: The results of the sixth blind test of organic crystal structure prediction methods are presented and discussed, highlighting progress for salts, hydrates and bulky flexible molecules, as well as on-going challenges.
Abstract: The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered Z' = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.

435 citations


Cited by
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Journal ArticleDOI
TL;DR: New features added to the refinement program SHELXL since 2008 are described and explained.
Abstract: The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as `a CIF') containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

28,425 citations

Journal ArticleDOI
10 Mar 1970

8,159 citations

Journal ArticleDOI
TL;DR: The creation, maintenance, information content and availability of the Cambridge Structural Database (CSD), the world’s repository of small molecule crystal structures, are described.
Abstract: The Cambridge Structural Database (CSD) contains a complete record of all published organic and metal–organic small-molecule crystal structures. The database has been in operation for over 50 years and continues to be the primary means of sharing structural chemistry data and knowledge across disciplines. As well as structures that are made public to support scientific articles, it includes many structures published directly as CSD Communications. All structures are processed both computationally and by expert structural chemistry editors prior to entering the database. A key component of this processing is the reliable association of the chemical identity of the structure studied with the experimental data. This important step helps ensure that data is widely discoverable and readily reusable. Content is further enriched through selective inclusion of additional experimental data. Entries are available to anyone through free CSD community web services. Linking services developed and maintained by the CCDC, combined with the use of standard identifiers, facilitate discovery from other resources. Data can also be accessed through CCDC and third party software applications and through an application programming interface.

6,313 citations

Journal ArticleDOI
TL;DR: GOLD (Genetic Optimisation for Ligand Docking) is an automated ligand docking program that uses a genetic algorithm to explore the full range of ligand conformational flexibility with partial flexibility of the protein, and satisfies the fundamental requirement that the ligand must displace loosely bound water on binding.

5,882 citations

01 Aug 2000
TL;DR: Assessment of medical technology in the context of commercialization with Bioentrepreneur course, which addresses many issues unique to biomedical products.
Abstract: BIOE 402. Medical Technology Assessment. 2 or 3 hours. Bioentrepreneur course. Assessment of medical technology in the context of commercialization. Objectives, competition, market share, funding, pricing, manufacturing, growth, and intellectual property; many issues unique to biomedical products. Course Information: 2 undergraduate hours. 3 graduate hours. Prerequisite(s): Junior standing or above and consent of the instructor.

4,833 citations