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A practical Java tool for small-molecule compound appraisal

Parisa Amani, Todd Sneyd, Sarah Preston, Neil D Young, Lyndel Mason, Ulla-Maja Bailey, Jonathan Baell, David Camp, Robin B Gasser, Alain-Dominique Gorse, Paul Taylor, Andreas Hofmann
2015 Journal of Cheminformatics  
The increased use of small-molecule compound screening by new users from a variety of different academic backgrounds calls for adequate software to administer, appraise, analyse and exchange information  ...  Conclusions: cApp is a personal database solution for small-molecule compounds which can handle all major chemical formats.  ...  RBG's research is funded mainly through the ARC, NHMRC, Melbourne Water Corporation and Yourgene Bioscience, and supported by a Victoria Life Sciences Computation Initiative (VLSCI; grant number VR0007  ... 
doi:10.1186/s13321-015-0079-1 pmid:26082805 pmcid:PMC4469258 fatcat:6leuxdql5rdjtlqkt5owvhmwpm

MOESM1 of A practical Java tool for small-molecule compound appraisal

Parisa Amani, Todd Sneyd, Sarah Preston, Neil Young, Lyndel Mason, Ulla-Maja Bailey, Jonathan Baell, David Camp, Robin Gasser, Alain-Dominique Gorse, Paul Taylor, Andreas Hofmann
2017 Figshare  
Summary cApp is a convenient and easy-to-use Java application that aids handling and storage of information about small-molecule compounds.  ...  The type of likeness criteria selected is displayed as a tool tip for these column headers. • The 11 th column indicates whether a molecule contains an entity of a pan-assay interference compound (PAIN  ... 
doi:10.6084/m9.figshare.c.3696781_d1.v1 fatcat:qisc2ll5ivgafdnd7ipa6kmo2u

3D printing in the context of Science, Technology, Engineering, and Mathematics education at the college/university level [article]

Peter Moeck, Paul DeStefano, Werner Kaminsky, Trevor Snyder
2019 arXiv   pre-print
A straightforward route from crystallographic information framework files (CIFs) at a very large open-access database to 3D print files for atomic-level crystal and molecule structure models is described  ...  Because the development of methodologies and best practices are typical activities of the penultimate stage of a Hype Cycle, we conclude that (i) Gartner's prediction underestimates the creativity, resourcefulness  ...  We are grateful to Maria Kaminsky, who created the 3D printed models that are shown in the centers of Figures 3 and 6 with a Prusa i2 printer after substantial print parameter optimizations. Prof.  ... 
arXiv:2001.04267v1 fatcat:bb6irvtnlvdzbemfsog27lb3ja

3-DIMENSIONS OF INTERACTIVE MULTIMEDIA VALIDITY TO INCREASE VISUAL-SPATIAL INTELLIGENCE IN MOLECULAR GEOMETRY

Abdul Aziz Tamami, Kusumawati Dwiningsih
2020 Jurnal Kependidikan: Penelitian Inovasi Pembelajaran  
The research subject was 10th-grade students that were getting molecule shapes geometry sub-matter.  ...  According to the validation result, the content and construct validity percentage results as 81% and 84% at the more valid category, so that 3D interactive multimedia can be declared valid as a learning  ...  The symbolic level is a representation based on the fact and converted into some simple mark, such as symbol representation from the atom, molecule, and compounds in fi gure, algorithm, and computer processing  ... 
doi:10.21831/jk.v4i2.31222 fatcat:7k2zdgqxorgbflllqco2euokoi

Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Colin L. Bird, Jeremy G. Frey
2013 Chemical Society Reviews  
Dial-a-Molecule Grand Challenge.  ...  Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the  ...  Guha et al. argue for a holistic view of the relationships between small molecules and biological systems 32 while Kohler, in her review of the three-volume set ''Chemical Biology: From Small Molecules  ... 
doi:10.1039/c3cs60050e pmid:23686012 fatcat:dibiolkg4zgixp6npavea765ze

Select Gap identification on Mathematical and Computer Modelling in Drug Discovery till COVID – 19

Dr. S.Dheva Rajan
2020 Figshare  
The gaps pertaining to the proposed models have been identified and proposed which will be helpful for future researchers.  ...  A few interesting books too are suggested in the field of Drug Discovery.  ...  In a basic situation when two variables are examined at twofold stages, a comparatively small quantity of tests is needed.  ... 
doi:10.6084/m9.figshare.12498230 fatcat:3sv76qettffclhmfzf66pops7u

Design of Novel Oligomeric Mixed Ligand Complexes: Preparation, Biological Applications and the First Example of Their Nanosized Scale

Rawda M. Okasha, Najla E. AL-Shaikh, Faizah S. Aljohani, Arshi Naqvi, Eman H. Ismail
2019 International Journal of Molecular Sciences  
glutamic acid as a secondary ligand, has been demonstrated.  ...  A successful oligomerization of ternary metal complexes, cobalt (II), nickel (II), copper (II), zinc (II), chromium (III) and ferric sulfate (III) with nitrilotriacetic acid (NTA) as a primary ligand and  ...  Acknowledgments: The authors profoundly thank Shimaa Ali for aiding in the drawing of the figures. Conflicts of Interest: The authors declare no conflict of interest.  ... 
doi:10.3390/ijms20030743 fatcat:ja6zwbb3pvbzpedlikjlkpiuji

Masthead

2009 Chemistry International  
They are used by the java tool and are also a good resource for third-party tools.  ...  The "Goldify" project consists of several parts: Java-This is the main tool, the goldify program itself, written in Java and containing both a standalone and a client-server version.  ...  Four speakers then provided an industrial perspective on the applications of RAFT polymerization: Mike Fryd (DuPont) talked about "RAFT Technology for Microlithographic Applications," Mathias Destarac  ... 
doi:10.1515/ci.2009.31.5.i fatcat:pkf6nam44vbf3jztqg44qbpwui

Zahn-, Mund- und Kieferheilkunde [chapter]

Rudolf Klußmann
1986 Psychosomatische Medizin  
These binding poses and a structural classification scheme provide hints for the design of new analgesic compounds.  ...  SuperPain (http://bioinformatics.charite. de/superpain/) is freely available database for pain-stimulating and pain-relieving compounds, which bind or potentially bind to ion channels that are involved  ...  ACKNOWLEDGEMENTS The authors would like to thank Melanie Liedtke for her help with the docking of the compounds. Conflict of interest statement. None declared.  ... 
doi:10.1007/978-3-642-96926-3_22 fatcat:hen7xyevpva4njvf74ml4juh3m

Zahn-, Mund- und Kieferheilkunde [chapter]

Rudolf Klußmann, Manfred Ackenheil
1992 Psychosomatische Medizin  
These binding poses and a structural classification scheme provide hints for the design of new analgesic compounds.  ...  SuperPain (http://bioinformatics.charite. de/superpain/) is freely available database for pain-stimulating and pain-relieving compounds, which bind or potentially bind to ion channels that are involved  ...  ACKNOWLEDGEMENTS The authors would like to thank Melanie Liedtke for her help with the docking of the compounds. Conflict of interest statement. None declared.  ... 
doi:10.1007/978-3-642-97326-0_24 fatcat:j7mjexaedrfxdoxbibdkd7mrti

Zahn-, Mund- und Kieferheilkunde [chapter]

Rudolf Klußmann
1998 Psychosomatische Medizin  
These binding poses and a structural classification scheme provide hints for the design of new analgesic compounds.  ...  SuperPain (http://bioinformatics.charite. de/superpain/) is freely available database for pain-stimulating and pain-relieving compounds, which bind or potentially bind to ion channels that are involved  ...  ACKNOWLEDGEMENTS The authors would like to thank Melanie Liedtke for her help with the docking of the compounds. Conflict of interest statement. None declared.  ... 
doi:10.1007/978-3-662-00701-3_25 fatcat:wwgkrrpsubb6tp6k5yd2glafxi

Zahn-, Mund- und Kieferheilkunde [chapter]

Rudolf Klußmann, Manfred Ackenheil
2002 Psychosomatische Medizin  
These binding poses and a structural classification scheme provide hints for the design of new analgesic compounds.  ...  SuperPain (http://bioinformatics.charite. de/superpain/) is freely available database for pain-stimulating and pain-relieving compounds, which bind or potentially bind to ion channels that are involved  ...  ACKNOWLEDGEMENTS The authors would like to thank Melanie Liedtke for her help with the docking of the compounds. Conflict of interest statement. None declared.  ... 
doi:10.1007/978-3-642-56303-4_25 fatcat:ivlyz6d6vjgzxpwnaksm5vjaci

Zahn-, Mund- und Kieferheilkunde [chapter]

Rudolf Klußmann, Manfred Ackenheil
1996 Psychosomatische Medizin  
These binding poses and a structural classification scheme provide hints for the design of new analgesic compounds.  ...  SuperPain (http://bioinformatics.charite. de/superpain/) is freely available database for pain-stimulating and pain-relieving compounds, which bind or potentially bind to ion channels that are involved  ...  ACKNOWLEDGEMENTS The authors would like to thank Melanie Liedtke for her help with the docking of the compounds. Conflict of interest statement. None declared.  ... 
doi:10.1007/978-3-642-97660-5_25 fatcat:v7gw5zhvyjbujodzsjrqahoskm

Agroforestry and Biodiversity

Ranjith P. Udawatta, Lalith Rankoth, Shibu Jose
2019 Sustainability  
Agroforestry (AF) is recognized as a possible partial solution forBD conservation and improvement.  ...  Future studieswith standardized management protocols may be needed for all regions to further strengthen thesefindings and to develop AF establishment criteria for BD conservation and agricultural sustainability  ...  Enzymes degrade and convert complex molecules to simple molecules and also synthesize compounds and molecules for their needs thus greater enzyme activities indicate enhanced potential to degrade cellulose  ... 
doi:10.3390/su11102879 fatcat:42p2vkp7xjabvjgziszfzuaxja

Optical Biosensors - Illuminating the Path to Personalized Drug Dosing

Jun Jie Ong, Thomas D. Pollard, Alvaro Goyanes, Simon Gaisford, Mohammed Elbadawi, Abdul W. Basit
2021 Biosensors & bioelectronics  
This review explores the current state of optical biosensors in personalized dosing with special emphasis on TDM, and provides an appraisal on recent strategies.  ...  Yet, the current method of obtaining such information, namely therapeutic drug monitoring (TDM), is not routinely practiced as it is invasive, expensive, time-consuming and skilled labor-intensive.  ...  Acknowledgements The authors thank the Engineering and Physical Sciences Research Council (EPSRC), UK for their financial support (EP/R513143/1 and EP/ S00900/1).  ... 
doi:10.1016/j.bios.2021.113331 pmid:34038838 fatcat:6gdwuxdmkjaprjd6bsujafnnlu
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