Concepts and applications of chemical fingerprint for hit and lead screening
J Yang, Y Cai, K Zhao, H Xie, X Chen - Drug Discovery Today, 2022 - Elsevier
Highlights•Providing concepts and generation processes of chemical fingerprints.•
Comparing the algorithms and characteristics among different types of fingerprints.• …
Comparing the algorithms and characteristics among different types of fingerprints.• …
Comparison of molecular fingerprint methods on the basis of biological profile data
In this study we evaluated a set of molecular fingerprint methods with respect to their
capability to reproduce similarities in the biological activity space. The evaluation presented …
capability to reproduce similarities in the biological activity space. The evaluation presented …
Anatomy of fingerprint search calculations on structurally diverse sets of active compounds
JW Godden, FL Stahura, J Bajorath - Journal of chemical …, 2005 - ACS Publications
Similarity searching using molecular fingerprints is a widely used approach for the
identification of novel hits. A fingerprint search involves many pairwise comparisons of bit …
identification of novel hits. A fingerprint search involves many pairwise comparisons of bit …
An overview of molecular fingerprint similarity search in virtual screening
I Muegge, P Mukherjee - Expert opinion on drug discovery, 2016 - Taylor & Francis
Introduction: A central premise of medicinal chemistry is that structurally similar molecules
exhibit similar biological activities. Molecular fingerprints encode properties of small …
exhibit similar biological activities. Molecular fingerprints encode properties of small …
Pharmacoprint: a combination of a pharmacophore fingerprint and artificial intelligence as a tool for Computer-aided drug design
Structural fingerprints and pharmacophore modeling are methodologies that have been
used for at least 2 decades in various fields of cheminformatics, from similarity searching to …
used for at least 2 decades in various fields of cheminformatics, from similarity searching to …
Profile scaling increases the similarity search performance of molecular fingerprints containing numerical descriptors and structural keys
L Xue, JW Godden, FL Stahura… - Journal of chemical …, 2003 - ACS Publications
The concept of compound class-specific profiling and scaling of molecular fingerprints for
similarity searching is discussed and applied to newly designed fingerprint representations …
similarity searching is discussed and applied to newly designed fingerprint representations …
Ligand-based target prediction with signature fingerprints
When evaluating a potential drug candidate it is desirable to predict target interactions in
silico prior to synthesis in order to assess, eg, secondary pharmacology. This can be done …
silico prior to synthesis in order to assess, eg, secondary pharmacology. This can be done …
Self-organizing molecular fingerprints: a ligand-based view on drug-like chemical space and off-target prediction
G Schneider, Y Tanrikulu, P Schneider - 2009 - Future Science
Background: Reliable prediction of multiple ligand–receptor interactions for a given
bioactive compound helps recognize and understand off-target effects, and enables drug re …
bioactive compound helps recognize and understand off-target effects, and enables drug re …
How do 2D fingerprints detect structurally diverse active compounds? Revealing compound subset-specific fingerprint features through systematic selection
K Heikamp, J Bajorath - Journal of chemical information and …, 2011 - ACS Publications
In independent studies it has previously been demonstrated that two-dimensional (2D)
fingerprints have scaffold hopping ability in virtual screening, although these descriptors …
fingerprints have scaffold hopping ability in virtual screening, although these descriptors …
Mini-fingerprints for virtual screening: design principles and generation of novel prototypes based on information theory
L Xue, JW Godden, J Bajorath - SAR and QSAR in Environmental …, 2003 - Taylor & Francis
Binary fingerprint representations of molecular structure and properties are convenient
computational tools for similarity searching in compound databases and virtual screening …
computational tools for similarity searching in compound databases and virtual screening …