ArticleJournal of cheminformatics2017
Consensus queries in ligand-based virtual screening experiments.
Article in Journal of cheminformatics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Exploration on learning molecular docking with deep learning models.Quantitative biology (Beijing, China) · 2023Article
- Discovery of novel drug-like antitubercular hits targeting the MEP pathway enzyme DXPS by strategic application of ligand-based virtual screening.Chemical science · 2022Article
- Probing CAS database as prospective antiviral agents against SARS-CoV-2 main protease.Journal of molecular structure · 2021Article
- Applications of Virtual Screening in Bioprospecting: Facts, Shifts, and Perspectives to Explore the Chemo-Structural Diversity of Natural Products.Frontiers in chemistry · 2021Review
- Fingerprinting CANDO: Increased Accuracy with Structure- and Ligand-Based Shotgun Drug Repurposing.ACS omega · 2019Article
- Chemoinformatics and structural bioinformatics in OCaml.Journal of cheminformatics · 2019Article
- ETCM: an encyclopaedia of traditional Chinese medicine.Nucleic acids research · 2019Article
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3 authors.
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Abstract
backgroundIn ligand-based virtual screening experiments, a known active ligand is used in similarity searches to find putative active compounds for the same protein target. When there are several known active molecules, screening using all of them is more powerful than screening using a single ligand. A consensus query can be created by either screening serially with different ligands before merging the obtained similarity scores, or by combining the molecular descriptors (i.e. chemical fingerprints) of those ligands.
resultsWe report on the discriminative power and speed of several consensus methods, on two datasets only made of experimentally verified molecules. The two datasets contain a total of 19 protein targets, 3776 known active and ~ 2 × 10
conclusionsThe best consensus method is to rank candidate molecules using the maximum score obtained by each candidate molecule versus all known actives. When the number of actives used is small, the same screening performance can be approached by a consensus fingerprint. However, if the computational exploration of the chemical space is limited by speed (i.e. throughput), a consensus fingerprint allows to outperform this consensus of scores.
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