Sentence examples for molecular fingerprinting with from inspiring English sources
jCompoundMapper is an open source library for molecular fingerprinting with a focus on machine learning and data mining applications.
Extended Molecular Fingerprints with diameter 4 and feature invariants.
Extended Molecular Fingerprints with diameter 6. support vector machine.
In this work, eight well-known similarity/distance metrics are compared on a large dataset of molecular fingerprints with sum of ranking differences (SRD) and ANOVA analysis.
The Jaccard [37] index, for binary vectors also known as the Tanimoto similarity, based on the RDKit implementation of binary Extended Connectivity Molecular Fingerprints with a diameter of 6 (ECFP6 [38]) was used as a similarity measure and the actives were clustered using the Butina clustering algorithm [39] in RDKit with a clustering cutoff of 0.4.
Furthermore, FVPTC share important molecular fingerprints with FTC rather than with PTC, for example, concerning the prevalence of RAS- vs BRAF-mutations (Nikiforov, 2011).
Our analysis shows that by complementing molecular fingerprint matches with our findings, a comprehensive list of matches can be identified.
Parent compounds are compared to those constructed by eSynth using molecular fingerprint matching with the chemical similarity assessed by the Tanimoto coefficient (TC) [34, 35].
Other studies used microarrays to evaluate global gene expression for determining the molecular fingerprint associated with malignancy [ 6, 29- 32].
This could be interpreted as indirect evidence for a molecular fingerprint associated with exposure to these pollutants.
To date, only few studies have employed this methodology to select the molecular fingerprints associated with the onset and progression of renal damage and to build models defining the mechanisms underlying severe clinical complication associated to CKD and dialysis therapy [ 25- 27].
