Related Experiment Video
Updated: Jul 2, 2026

Application of DNA Fingerprinting using the D1S80 Locus in Lab Classes
Published on: July 17, 2021
Bit silencing in fingerprints enables the derivation of compound class-directed similarity metrics
1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology & Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität, Dahlmannstrasse 2, D-53113 Bonn, Germany.
Abstract:
Fingerprints are molecular bit string representations and are among the most popular descriptors for similarity searching. In key-type fingerprints, each bit position monitors the presence or absence of a prespecified chemical or structural feature. In contrast to hashed fingerprints, this keyed design makes it possible to evaluate individual bit positions and the associated structural features during similarity searching. Bit silencing is introduced as a systematic approach to assess the contribution of each bit in a fingerprint to similarity search performance. From the resulting bit contribution profile, a bit position-dependent weight vector is derived that determines the relative weight of each bit on the basis of its individual contribution. By merging this weight vector with the Tanimoto coefficient, compound class-directed similarity metrics are obtained that further increase fingerprint search calculations compared to conventional calculations of Tanimoto similarity.
Related Concept Videos
IR Frequency Region: Fingerprint Region
The...
MALDI-TOF Mass Spectrometry
Modern Molecular Taxonomy
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...

