Loading publication...

Noodle always counts identifier-free feature events for service operation. With your permission, Google Analytics can also estimate audience and engagement. Search text, publication identifiers, cookies, IP addresses and browser fingerprints are never included in Noodle's first-party event counters.

Privacy details

Article

An overview of molecular fingerprint similarity search in virtual screening

11 Nov 2015

Abstract excerpt

INTRODUCTION: A central premise of medicinal chemistry is that structurally similar molecules exhibit similar biological activities. Molecular fingerprints encode properties of small molecules and assess their similarities computationally through bit string comparisons. Based on the similarity to a biologically active template, molecular fingerprint methods allow for identifying additional compounds with a higher...

Read the complete abstract on PubMed

Topics

Share this publication in a Topic to start or enrich a Post.

Share to Cholinesterase and Neurodegenerative Diseases
Share to Computational Drug Discovery Methods

Source

Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

Identifiers

PMID: 26558489
DOI: 10.1517/17460441.2016.1117070

Provenance

PubMed metadata and Literature Corpus relationships. Corpus snapshot updated 2 Sept 2026.

Related research

Semantic proximity does not establish scientific evidence.

Research trail→

Click a neighbor to travelStep 1 · 12 closest

An overview of molecular fingerprint similarity search in virtual screeningPMID 26558489Read ↗

Extending the small molecule similarity principle to all levels of biologySemantic proximity Read ↗

One Molecular Fingerprint to Rule them All: Drugs, Biomolecules, and the MetabolomeSemantic proximity Read ↗

Cheminformatic analysis of high-throughput compound screens.Semantic proximity Read ↗

Effect of Structural Descriptors on the Design of Cyclin Dependent Kinase Inhibitors Using Similarity-based Molecular Evolution.Semantic proximity Read ↗

Molecular Property Diagnostic Suite Compound Library (MPDS-CL): A Structure based Classification of the Chemical SpaceSemantic proximity Read ↗

Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-optimizationSemantic proximity Read ↗

In Silico Laboratory: Tools for Similarity-Based Drug Discovery.Semantic proximity Read ↗

Predicting kinase inhibitors using bioactivity matrix derived informer setsSemantic proximity Read ↗

Benchmarking of multivariate similarity measures for high-content screening fingerprints in phenotypic drug discovery.Semantic proximity Read ↗

Mutagenicity, anticancer activity and blood brain barrier: similarity and dissimilarity of molecular alerts.Semantic proximity Read ↗

Virtual screening of zinc compounds similar to NSAIDS with better pharmacodynamic and pharmacokinetic profilesSemantic proximity Read ↗

Flux (1): a virtual synthesis scheme for fragment-based de novo design.Semantic proximity Read ↗

⌁Select a neighboring publication to make it the new centre.