ArticlePloS one2013
SWEETLEAD: an in silico database of approved drugs, regulated chemicals, and herbal isolates for computer-aided drug discovery.
Article in PloS one, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 42 papers.
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Who cites it
42 citing papers in PubMed.
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- Coverage bias in small molecule machine learning.Nature communications · 2025Article
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- Development of pharmacophore models for AcrB protein and the identification of potential adjuvant candidates for overcoming efflux-mediated colistin resistance.RSC medicinal chemistry · 2024Article
- A community effort in SARS-CoV-2 drug discovery.Molecular informatics · 2024Article
- A critical assessment of bioactive compounds databases.Future medicinal chemistry · 2024Review
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- Molecular dynamics simulations of the flexibility and inhibition of SARS-CoV-2 NSP 13 helicase.Journal of molecular graphics & modelling · 2022Article
- Controlling astrocyte-mediated synaptic pruning signals for schizophrenia drug repurposing with deep graph networks.PLoS computational biology · 2022Article
- GEOM, energy-annotated molecular conformations for property prediction and molecular generation.Scientific data · 2022Article
- Artificial Intelligence Technologies for COVID-19 De Novo Drug Design.International journal of molecular sciences · 2022Review
- Drugsniffer: An Open Source Workflow for Virtually Screening Billions of Molecules for Binding Affinity to Protein Targets.Frontiers in pharmacology · 2022Article
- Drug repurposing studies targeting SARS-CoV-2: an ensemble docking approach on drug target 3C-like protease (3CLJournal of biomolecular structure & dynamics · 2021Article
- Drug Discovery of Spinal Muscular Atrophy (SMA) from the Computational Perspective: A Comprehensive Review.International journal of molecular sciences · 2021Review
- MoCL: Data-driven Molecular Fingerprint via Knowledge-aware Contrastive Learning from Molecular Graph.KDD : proceedings. International Conference on Knowledge Discovery & Data Mining · 2021Article
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Authors and funding
5 authors.
Funding
Abstract
In the face of drastically rising drug discovery costs, strategies promising to reduce development timelines and expenditures are being pursued. Computer-aided virtual screening and repurposing approved drugs are two such strategies that have shown recent success. Herein, we report the creation of a highly-curated in silico database of chemical structures representing approved drugs, chemical isolates from traditional medicinal herbs, and regulated chemicals, termed the SWEETLEAD database. The motivation for SWEETLEAD stems from the observance of conflicting information in publicly available chemical databases and the lack of a highly curated database of chemical structures for the globally approved drugs. A consensus building scheme surveying information from several publicly accessible databases was employed to identify the correct structure for each chemical. Resulting structures are filtered for the active pharmaceutical ingredient, standardized, and differing formulations of the same drug were combined in the final database. The publically available release of SWEETLEAD (https://simtk.org/home/sweetlead) provides an important tool to enable the successful completion of computer-aided repurposing and drug discovery campaigns.
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