Results 91 to 100 of about 4,923 (198)
High-quality and universal empirical atomic charges for chemoinformatics applications [PDF]
, 2015 BackgroundPartial atomic charges describe the distribution of electron density in a molecule and therefore provide clues to the chemical behaviour of molecules.
Tomáš Raček +15 more
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Scikit-fingerprints: Easy and efficient computation of molecular fingerprints in Python
SoftwareXIn this work, we present scikit-fingerprints, a Python package for computation of molecular fingerprints for applications in chemoinformatics. Our library offers an industry-standard scikit-learn interface, allowing intuitive usage and easy integration ...
Jakub Adamczyk, Piotr Ludynia
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Application of chemoinformatics to high-throughput screening: practical considerations. [PDF]
, 2004 The objective of this chapter is to summarize and evaluate some of the most common chemoinformatic methods that are applied to the analysis of high-throughput-screening data.
Parker, Christian +3 more
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Journal of NanobiotechnologyPredicting the health risks of nanoparticles (NPs) and advanced materials (AdMa) is a critical challenge. Due to the complexity and time-consuming nature of experimental testing, there is a reliance on in silico methods such as quantitative structure ...
Michalina Miszczak +6 more
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Chemoinformatics – An Important Scientific Discipline
Journal of Computer Chemistry, Japan, 2006 Chemoinformatics is the application of informatics methods to solve chemical problems. Although this term was introduced only a few years ago, this field has a long history with its roots going back more than 40 years. These different origins have now merged into a discipline of its own that is full of activities. All areas of chemistry from analytical
GASTEIGER, Johann, FUNATSU, Kimito
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Chemoinformatics-assisted development of new anti-biofilm compounds [PDF]
, 2010 Bacterial biofilms are associated with a large number of infections. Biofilm-dwelling bacteria are particularly resistant to antibiotics, making it hard to eradicate biofilm-associated infections.
Klemm, P. +5 more
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ФармакоэкономикаBackground. Nonsteroidal anti-inflammatory drugs (NSAIDs) are used for effective and safe pharmacotherapy of inflammation and pain. NSAIDs usually reduce the level of gastroprotective prostaglandin E2 due to cyclooxygenase-1 inhibition.
P. A. Galenko-Yaroshevsky +14 more
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Chemometrics and Chemoinformatics [PDF]
, 2005 Chemometrics and Chemoinformatics gives chemists and other scientists an introduction to the field of chemometrics and chemoinformatics. Chemometrics is an approach to analytical chemistry based on the idea of indirect observation. Measurements related to the chemical composition of a substance are taken, and the value of a property of interest is ...
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Graph kernels in chemoinformatics
, 2014 Graphs provide a generic data structure widely used in chemo and bioin-formatics to represent complex structures such as chemical compounds orcomplex interactions between proteins. However, the high flexibility of thisdata structure does not allow to readily combine it with usual machine learn-ing algorithms based on a vectorial representation of input
Gaüzère, Benoit +2 more
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Integrated chemoinformatics-molecular docking approach to drug discovery against viruses [PDF]
, 2018 Background: In the current study, we have used an integrated in silico approach that combines chemoinformatics and molecular docking to screen and test potential therapeutic compounds against viruses in a computer-simulated environment.
Zarina, Shamshad +6 more
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