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A practical Java tool for small-molecule compound appraisal
2015
Journal of Cheminformatics
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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
2017
Figshare
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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]
2019
arXiv
pre-print
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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
2020
Jurnal Kependidikan: Penelitian Inovasi Pembelajaran
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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
2013
Chemical Society Reviews
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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
2020
Figshare
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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
2019
International Journal of Molecular Sciences
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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
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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]
1986
Psychosomatische Medizin
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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]
1992
Psychosomatische Medizin
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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]
1998
Psychosomatische Medizin
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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]
2002
Psychosomatische Medizin
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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]
1996
Psychosomatische Medizin
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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
2019
Sustainability
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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
2021
Biosensors & bioelectronics
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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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