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QSAR analysis of salicylamide isosteres with the use of quantum chemical molecular descriptors
QSAR analysis of 49 isosters salicylanilides with antimycobacterial activity was analysed bythe use of quantum chemical molecular descriptors....
FR - Farmakologie a lékárnická chemie
- 2009 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Characterization and Similarity Measurement of Molecules Using Molecular Descriptors
When working with molecules as data, you need to describe their structures and properties in a numerical way. And that is what molecular descriptors are used and biological activity of the system. In this article, principles and exa...
Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
- 2017 •
- Jimp
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Characterization and Similarity Measurement of Molecules Using Molecular Descriptors
When working with molecules as data, you need to describe their structures and properties in a numerical way. And that is what molecular descriptors are used and biological activity of the system. In this article, principles and exa...
Organic chemistry
- 2017 •
- Jimp
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Small Overview of Molecular Descriptors
, it is essential to numerically characterize their structure. For that, molecular descriptors are used. Formally, descriptors are described as follows 1: ´The molecular descriptor of a descriptor...
Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
- 2019 •
- C
Rok uplatnění
C - Kapitola v odborné knize
Databases of models and properties of fibre-forming polymers
Chemical structure of fiber-forming polymers is posible to present by relative simple models. These models allow by means molecular modeling methods to obtain some structural descriptors. On the basis of these descriptors w...
JJ - Ostatní materiály
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Prediction of biological activity of compounds containing a 1,3,5-triazinyl sulfonamide scaffold by artificial neural networks using simple molecular descriptors
Simple molecular descriptors of extensive series of 1,3,5 triazinyl sulfonamide derivatives, based on the structure of sulfonamides and their physicochemical properties, were designed and calculated. These descriptors were ...
Biochemistry and molecular biology
- 2021 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations
The present is aimed to estimate SMILES-based optimal descriptors in role of the predictors of octanol/water partition coefficient (logP) of antineoplastic agents. By the correlation balance of Smiles-based optimal descriptors quite...
FD - Onkologie a hematologie
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
ChrgDescCalc.py - tool for calculating charge descriptors
Charge descriptors are a subset of molecular descriptors [1, 2] that we use descriptors have the advantage that they use partial atomic charges for their calculation mechanical and empirical charge calculation meth...
Chemical sciences
- 2016 •
- O •
- Link
Rok uplatnění
O - Ostatní výsledky
Výsledek na webu
Development of the latest tools for building up "nano-QSAR": Quantitative features-property/activity relationships (QFPRs/QFARs)
to these two groups of species. The development of an optimal descriptor provides one to nanospecies. Notably, the optimal descriptor can represent a translator of eclectic information into the endpoint prediction. Development of t...
CB - Analytická chemie, separace
- 2016 •
- C •
- Link
Rok uplatnění
C - Kapitola v odborné knize
Výsledek na webu
QSPR Models for Prediction of Redox Potentials Using Optimal Descriptors
of redox potentials using optimal descriptors calculated with the SMILES as well as using the so-called hybrid descriptors calculated with considering SMILES and molecular graphs of atomic orbitals....
Analytical chemistry
- 2023 •
- C •
- Link
Rok uplatnění
C - Kapitola v odborné knize
Výsledek na webu
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