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Using Geographic Information Systems in Injury Research

Linda S. Edelman
2007 Journal of Nursing Scholarship  
Maier (Eds.), Injury control: A guide to research and program evaluation (pp. 157-167). Cambridge, MA: Cambridge University Press. Injury Fact Book 2001-2002. (2001).  ...  A fictionalized example of this is shown in the Fig- ure where rates by zip code of burn injuries treated at a regional burn center (A) are overlayed with maps of major highways (B) and hospitals (C) within  ... 
doi:10.1111/j.1547-5069.2007.00185.x pmid:18021129 fatcat:2xjt4dzzlbckdj3hydfx5q4iwu

Handling ligands withCoot

Judit É. Debreczeni, Paul Emsley
2012 Acta Crystallographica Section D: Biological Crystallography  
Coot is a molecular-graphics application primarily aimed to assist in model building and validation of biological macromolecules. Recently, tools have been added to work with small molecules.  ...  The newly incorporated tools for the manipulation and validation of ligands include interaction with PRODRG, subgraph isomorphism-based tools, representation of ligand chemistry, ligand fitting and analysis  ...  Validation of individual structural motifs against similar fragments of small-molecule crystal structures is an alternative way to assess ligand geometry.  ... 
doi:10.1107/s0907444912000200 pmid:22505262 pmcid:PMC3322601 fatcat:vb6ceevxnjadhprv74tpxmqdta

Mapping the Azolog Space Enables the Optical Control of New Biological Targets

Johannes Morstein, Mahendra Awale, Jean-Louis Reymond, Dirk Trauner
2019 ACS Central Science  
Here, we systematically assess the space of molecules amenable to azologization from databases of bioactive molecules (DrugBank, PDB, CHEMBL) and the Cambridge Structural Database.  ...  Shape similarity scoring functions (3DAPfp) and analyses of dihedral angles are employed to quantify the structural homology between a bioactive molecule and the cis or trans isomer of its corresponding  ...  We also analyzed the Cambridge Structural Database (CSD), the largest source of small molecule single crystal X-ray structures. 22 To identify possible azologable compounds in these databases, we considered  ... 
doi:10.1021/acscentsci.8b00881 pmid:31041380 pmcid:PMC6487453 fatcat:dusg7yengzgtlpxcwivbbmzqfi

On modelling disordered crystal structures through restraints from molecule-in-cluster computations, and distinguishing static and dynamic disorder

Birger Dittrich
2021 IUCrJ  
Here, several disordered structures are revisited from the Cambridge Crystallographic Data Center 'drug subset', the Cambridge Structural Database and own earlier work, where experimental intensities of  ...  Ten example structures were analysed. It is observed that energy differences between separate disorder conformations are usually within a small energy window of RT (T = crystallization temperature).  ...  Introduction More than 20% of experimentally determined crystal structures deposited in the Cambridge Structural Database (CSD) are disordered.  ... 
doi:10.1107/s2052252521000531 pmid:33708406 pmcid:PMC7924241 fatcat:qi7t2ztghbaqbbmqwckpunyigm

Mercury 4.0: from visualization to analysis, design and prediction

Clare F. Macrae, Ioana Sovago, Simon J. Cottrell, Peter T. A. Galek, Patrick McCabe, Elna Pidcock, Michael Platings, Greg P. Shields, Joanna S. Stevens, Matthew Towler, Peter A. Wood
2020 Journal of Applied Crystallography  
The program Mercury, developed at the Cambridge Crystallographic Data Centre, was originally designed primarily as a crystal structure visualization tool.  ...  Over the years the fields and scientific communities of chemical crystallography and crystal engineering have developed to require more advanced structural analysis software.  ...  We would also like to acknowledge the members of the CCDC support, applications, database and research teams for their help and input, especially Dave Bardwell, Andrew Maloney, Seth Wiggin and Neil Feeder  ... 
doi:10.1107/s1600576719014092 pmid:32047413 pmcid:PMC6998782 fatcat:lqtkmbq4tzgtrimwcgo3bvhgka

Innovation as a nonlinear process, the scientometric perspective, and the specification of an 'innovation opportunities explorer'

Loet Leydesdorff, Daniele Rotolo, Wouter de Nooy
2013 Technology Analysis & Strategic Management  
Acknowledgements We thank Ismael Rafols for comments on a previous draft, and acknowledge support by the ESRC project 'Mapping the Dynamics of Emergent Technologies' (RES-360-25-0076).  ...  After the workshop in 1994, the OECD provided funding for a new program to develop indicators of 'the knowledge-based economy' (David & Foray, 1995; OECD, 1996) .  ...  mapping of science: a geographic one-which we operationalized above in terms of overlays to Google Maps-and the one of intellectual organization (cf.  ... 
doi:10.1080/09537325.2013.801948 fatcat:ju3sxatgkjc63m473mqtksizju

Molecular Shape and Medicinal Chemistry: A Perspective

Anthony Nicholls, Georgia B. McGaughey, Robert P. Sheridan, Andrew C. Good, Gregory Warren, Magali Mathieu, Steven W. Muchmore, Scott P. Brown, J. Andrew Grant, James A. Haigh, Neysa Nevins, Ajay N. Jain (+1 others)
2010 Journal of Medicinal Chemistry  
Enrichment here is the ratio of the number of actives at a given percent of the database to the expected number of such.  ...  string for the bound ligand, then input this into Omega 81 (version 2.3.2) to generate a set of conformations, followed by shape-driven overlay onto the cognate ligand conformation as in ROCS.  ...  Since it is apropos for this venue, we will focus on ROCS (rapid overlay of chemical structures) and SQW, which are both 3D similarity methods.  ... 
doi:10.1021/jm900818s pmid:20158188 pmcid:PMC2874267 fatcat:necte3skzzhyxhnadqhbabewtu

Modeling and Communicating the Conceptual Intent of Geo-Analytical Tasks for Human-GIS Interaction

Guoray Cai, Bo Yu, Dong Chen
2013 Transactions on GIS  
We are plan- ning a series of lab experiments to test the design concepts used in CAGA and assess the usability of intention-driven GIS interfaces.  ...  Structure of a recipe (b) Structure of a plan Figure 4 Schematic structures of a recipe (a) and a plan (b) and instantiation.  ... 
doi:10.1111/tgis.12040 fatcat:kkortkmvgjdhdfvg6zncbsrkki

The extensive solid-form landscape of sulfathiazole: geometrical similarity and interaction energies

David Stephen Hughes, Ann L. Bingham, Andrew David Bond, M Hursthouse, Terence L. Threlfall
2022 CrysteEngComm  
A set of 96 crystal structures containing sulfathiazole (SLFZ) is presented, comprising 52 new crystal structures and 39 structures retrieved from the Cambridge Structural Database.  ...  Acknowledgements We are grateful to Dr Thomas Gelbrich, University of Innsbruck, for providing the XPac program, and we acknowledge his key contributions to the comparison  ...  In total, the structure set comprises 91 multicomponent structures (52 new structures, 39 retrieved from the Cambridge Structural Database (CSD) 30 ) plus five SLFZ polymorphs.  ... 
doi:10.1039/d1ce01516h fatcat:g26thfb3ejeu5ipekcauhxwgpu

Software and resources for computational medicinal chemistry

Chenzhong Liao, Markus Sitzmann, Angelo Pugliese, Marc C Nicklaus
2011 Future Medicinal Chemistry  
This article reviews software and other resources related to computer-aided drug design approaches, putting particular emphasis on structure-based drug design, ligand-based drug design, chemical databases  ...  Many CADD techniques are used at various stages of a drug-discovery project, and one cannot designate a single 'best' computational drug-design technique in general.  ...  A comprehensive assessment of the quality of each database in a global sense, or for any particular entry, would require a similar size effort and is therefore an impossible task in the context of this  ... 
doi:10.4155/fmc.11.63 pmid:21707404 pmcid:PMC3413324 fatcat:csjirmoxcfhntfhgirqdm3hjae

Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances

Mark T D Cronin, John D Walker, Joanna S Jaworska, Michael H I Comber, Christopher D Watts, Andrew P Worth
2003 Environmental Health Perspectives  
This article is a review of the use, by regulatory agencies and authorities, of quantitative structure-activity relationships (QSARs) to predict ecologic effects and environmental fate of chemicals.  ...  Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances http://researchonline.ljmu.ac.uk/id/eprint/2305/ Article LJMU has developed  ...  In the EU, risk assessment of chemical substances is driven by the requirements of Commission Directive 93/67/EEC on Risk Assessment for New Notified Substances and Commission Regulation (EC) No. 1488/  ... 
doi:10.1289/ehp.5759 pmid:12896861 pmcid:PMC1241621 fatcat:5yavotdgpvf4zdco6pgyqeb4aa

Integrating AI and optimization for decision support: A survey

A Dutta
1996 Decision Support Systems  
Second, the CPTs are difficult to obtain for moderate and larger systems and require data mining of databases to extract the conditional probabilities via frequencies of associations of occurrences.  ...  Model-based reasoning (MBR) includes Bayesian probability and various linear and nonlinear programming methods, but only the Bayesian methods deal with uncertainty.  ...  The database will be recallable and overlayable in near real-time with support for analysis and fusion among spatial data types when appropriate.  ... 
doi:10.1016/0167-9236(96)00026-7 fatcat:4sc74x3gi5hpfkyxen6xf3b5am

Integrating AI and optimization for decision support: a survey

Amitava Dutta
1996 Decision Support Systems  
Second, the CPTs are difficult to obtain for moderate and larger systems and require data mining of databases to extract the conditional probabilities via frequencies of associations of occurrences.  ...  Model-based reasoning (MBR) includes Bayesian probability and various linear and nonlinear programming methods, but only the Bayesian methods deal with uncertainty.  ...  The database will be recallable and overlayable in near real-time with support for analysis and fusion among spatial data types when appropriate.  ... 
doi:10.1016/s0167-9236(96)80001-7 fatcat:5wl6ev5vvzbonblrldayscjcte

The Chandra X-ray Center: a combined science and operations center

Roger J. Brissenden, Jeffrey D. Holmes, Edward Mattison, Daniel A. Schwartz, Daniel Shropshire, David R. Silva, Rodger E. Doxsey
2006 Observatory Operations: Strategies, Processes, and Systems  
have learned in developing and operating a joint science and mission operations center. ; phone 1 617 495 7387; fax 1 617 495 7411; http://www-cfa.harvard.edu  ...  The Chandra X-ray Center (CXC) is the focal point of scientific and mission operations for the Observatory, and provides support to the scientific community in its use of Chandra.  ...  This change was driven by an assessment of the long-term organizational structure and by the expectation of an increasing flight software maintenance activity as the observatory ages.  ... 
doi:10.1117/12.672118 fatcat:dbgez6gmwfgihefixysnqx64dq

Drafting Behind Akamai: Inferring Network Conditions Based on CDN Redirections

Ao-Jan Su, D.R. Choffnes, A. Kuzmanovic, F.E. Bustamante
2009 IEEE/ACM Transactions on Networking  
Because these Akamai nodes are part of a closed system, we provide a method for mapping Akamai-recommended paths to those in a generic overlay and demonstrate that these one-hop paths indeed outperform  ...  Because this is not the case for the rest of the scenarios, we develop low-overhead pruning algorithms that avoid Akamai-driven paths when they are not beneficial.  ...  As a concrete example of how Akamai-driven, one-hop source routing works, consider two nodes in a large-scale overlay network.  ... 
doi:10.1109/tnet.2009.2022157 fatcat:qnxzfr64wbfcxfjmiozrxifcqy
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