Zobrazeno 1 - 10
of 289
pro vyhledávání: '"Chemical Databases"'
Autor:
Peter Willett
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-3 (2024)
Abstract This article highlights research from the last century that has provided the basis for the searching techniques that are used in present-day cheminformatics systems, and thus provides an acknowledgement of the contributions made by early pio
Externí odkaz:
https://doaj.org/article/53c1c11b20f944ed8c63da03eaca5829
Akademický článek
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Autor:
Tomaszewski, Robert
Publikováno v:
Journal of Documentation, 2019, Vol. 75, Issue 6, pp. 1317-1332.
Externí odkaz:
http://www.emeraldinsight.com/doi/10.1108/JD-12-2018-0214
Autor:
Josep Arús-Pous, Simon Viet Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-13 (2019)
Abstract Recurrent Neural Networks (RNNs) trained with a set of molecules represented as unique (canonical) SMILES strings, have shown the capacity to create large chemical spaces of valid and meaningful structures. Herein we perform an extensive ben
Externí odkaz:
https://doaj.org/article/cdc84707359f439ea8ae53aea67ff3f1
Autor:
Josep Arús-Pous, Thomas Blaschke, Silas Ulander, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
Publikováno v:
Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-14 (2019)
Abstract Recent applications of recurrent neural networks (RNN) enable training models that sample the chemical space. In this study we train RNN with molecular string representations (SMILES) with a subset of the enumerated database GDB-13 (975 mill
Externí odkaz:
https://doaj.org/article/d00759cc1b6b43e9ad5bd2a310b1372a
Autor:
Boris L. Milman, Inna K. Zhurkovich
Publikováno v:
Molecules, Vol 26, Iss 8, p 2394 (2021)
The idea of popularity/abundance of chemical compounds is widely used in non-target chemical analysis involving environmental studies. To have a clear quantitative basis for this idea, frequency distributions of chemical compounds over indicators of
Externí odkaz:
https://doaj.org/article/c8c89c2c33b240dabee19e0d3b5e93c8
Akademický článek
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Publikováno v:
Molecules, Vol 22, Iss 4, p 549 (2017)
The Molecule of the Month website (http://www.chm.bris.ac.uk/motm/motm.htm) is an educational resource that is celebrating its 20th anniversary. Here we reflect on its pioneering role in promoting new technology for visualizing and presenting chemica
Externí odkaz:
https://doaj.org/article/ff679055343d4fbbb6506997ddef84ff
Autor:
Johann Gasteiger
Publikováno v:
Molecules, Vol 21, Iss 2, p 151 (2016)
Chemoinformatics provides computer methods for learning from chemical data and for modeling tasks a chemist is facing. The field has evolved in the past 50 years and has substantially shaped how chemical research is performed by providing access to c
Externí odkaz:
https://doaj.org/article/d5c27ed4790e414e8b84aee38269d657
Представлены характеристики химических баз данных ChemSpider и PubChem, используемых в нецелевом масс-спектрометрическом анализе для определе
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6df02887328d19da92dba25f4bdaf0c5
