Search results for "Fingerprints"
showing 6 items of 16 documents
Convolutional architectures for virtual screening
2020
Abstract Background A Virtual Screening algorithm has to adapt to the different stages of this process. Early screening needs to ensure that all bioactive compounds are ranked in the first positions despite of the number of false positives, while a second screening round is aimed at increasing the prediction accuracy. Results A novel CNN architecture is presented to this aim, which predicts bioactivity of candidate compounds on CDK1 using a combination of molecular fingerprints as their vector representation, and has been trained suitably to achieve good results as regards both enrichment factor and accuracy in different screening modes (98.55% accuracy in active-only selection, and 98.88% …
Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretability.
2016
Background Even though circular fingerprints have been first introduced more than 50 years ago, they are still widely used for building highly predictive, state-of-the-art (Q)SAR models. Historically, these structural fragments were designed to search large molecular databases. Hence, to derive a compact representation, circular fingerprint fragments are often folded to comparatively short bit-strings. However, folding fingerprints introduces bit collisions, and therefore adds noise to the encoded structural information and removes its interpretability. Both representations, folded as well as unprocessed fingerprints, are often used for (Q)SAR modeling. Results We show that it can be prefer…
Copper Dynamics and Impact on Microbial Communities in Soils of Variable Organic Status
2008
International audience; The effect of soil organic status on copper impact was investigated by means of a microcosm study carried out on a vineyard soil that had been amended with varying types of organic matter during a previous long-term field experiment. Soil microcosms were contaminated at 250 mg Cu kg−1 and incubated for 35 days. Copper distribution and dynamics were assessed in the solid matrix by a sequential extraction procedure and in the soil solution by measuring total and free exchangeable copper concentrations. Copper bioavailability was also measured with a whole-cell biosensor. Modifications of microbial communities were assessed by means of biomass-C measurements and charact…
Geochemical fingerprints of brannerite (UTi 2 O 6 ): an integrated study
2020
AbstractBrannerite (UTi2O6) is among the major uranium-bearing minerals found in ore deposits, however as it has been long considered as a refractory mineral for leaching it is currently disregarded in ore deposits. Brannerite is found in a variety of geological environments with the most common occurrences being hydrothermal and pegmatitic. On the basis of scanning electron microscopy observations coupled with electron probe micro-analyses and laser ablation inductively-coupled plasma mass spectrometer analyses, this study describes the morphological features and the major- and trace-element abundances of brannerite samples from five hydrothermal and five pegmatitic localities across the w…
Development of high-performance thin layer chromatography method for identification of phenolic compounds and quantification of rosmarinic acid conte…
2020
ABSTRACT Aim: Representatives of Nepetoideae Burnett subfamily are promising species of the Lamiaceae Martinov family because of accumulating such valuable groups of secondary metabolites as terpenoids and polyphenols. A high-performance thin layer chromatography (HPTLC) fingerprint method for the qualitative determination of phenolic compounds and for the quantification of rosmarinic acid (RA) content in methanol extracts of five species of this subfamily was developed for the first time. Materials and Methods: Dried aerial parts of Dracocephalum moldavica L., Ocimum americanum L., Lophanthus anisatus (Nutt.) Benth., Monarda fistulosa L., and Satureja hortensis L. collected in flowering pe…
Using VIS/NIR and IR spectral cameras for detecting and separating crime scene details
2012
Detecting invisible details and separating mixed evidence is critical for forensic inspection. If this can be done reliably and fast at the crime scene, irrelevant objects do not require further examination at the laboratory. This will speed up the inspection process and release resources for other critical tasks. This article reports on tests which have been carried out at the University of Jyväskylä in Finland together with the Central Finland Police Department and the National Bureau of Investigation for detecting and separating forensic details with hyperspectral technology. In the tests evidence was sought after at an assumed violent burglary scene with the use of VTT's 500-900 nm wave…