ChEMBL: a large-scale bioactivity database for drug discovery
Citations
2,451 citations
Cites methods from "ChEMBL: a large-scale bioactivity d..."
...Structure files of molecules were downloaded from PubChem [18] Compound database, ChEMBL [19] and ChemSpider [20], or produced by ISIS Draw 2.5 (MDL Information Systems, Inc.) and further optimized by Sybyl 6.9 (Tripos, Inc.) with Sybyl force field and default parameters [2,21]....
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...Gaulton A, Bellis LJ, Bento AP, Chambers J, Davies M, Hersey A, Light Y, McGlinchey S, Michalovich D, Al-Lazikani B, Overington JP: ChEMBL: a large-scale bioactivity database for drug discovery....
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...Structure files of molecules were downloaded from PubChem [18] Compound database, ChEMBL [19] and ChemSpider [20], or produced by ISIS Draw 2....
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2,144 citations
2,115 citations
1,799 citations
Cites background from "ChEMBL: a large-scale bioactivity d..."
...Additional experimental drugs were added from a variety of literature sources and online databases, such as ChEMBL (11)....
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1,760 citations
Cites background from "ChEMBL: a large-scale bioactivity d..."
...mainly found in bioactivity databases, such as CHEMBL (Gaulton et al., 2012) or PubChem (Li et al....
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...…however, it is important to stress that natural products often differ from typical synthetic pharmacologically active molecules (e.g., size, number of aromatic rings, flexibility), that are mainly found in bioactivity databases, such as CHEMBL (Gaulton et al., 2012) or PubChem (Li et al., 2010)....
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...When applying this method to plant constituents, however, it is important to stress that natural products often differ from typical synthetic pharmacologically active molecules (e.g., size, number of aromatic rings, flexibility), that are mainly found in bioactivity databases, such as CHEMBL (Gaulton et al., 2012) or PubChem (Li et al., 2010)....
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References
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