ChEMBL
A large open bioactivity database maintained by the European Bioinformatics Institute (EMBL-EBI). It contains experimental binding activity data for over 2.3 million compounds across more than 10,000 targets and is widely used in drug discovery and computational chemistry research.
Timeline (last 90 days)
The researchers constructed a benchmark for evaluating specificity optimization tasks based on compound-target interaction data from ChEMBL, in which intended targets are identified through drug mechanism annotations and off-target proteins are determined through measured activity data.
ChEMBL is an open bioactivity database maintained by the European Bioinformatics Institute (EMBL-EBI), containing experimental binding activity data for over 2.3 million compounds against more than 10,000 targets.
The number of theoretically drug-like small molecules is estimated to be on the order of 10^60, yet only approximately 200 million molecules have been synthesized and characterized by humans, with approximately 2 million compounds with activity data in the ChEMBL database.
PubChem has more than 116 million compound records, and ChEMBL contains more than 2 million drug-like molecules with biological activity.
All Facts (4)
The researchers constructed a benchmark for evaluating specificity optimization tasks based on compound-target interaction data from ChEMBL, in which intended targets are identified through drug mechanism annotations and off-target proteins are determined through measured activity data.
50%UnverifiedChEMBL is an open bioactivity database maintained by the European Bioinformatics Institute (EMBL-EBI), containing experimental binding activity data for over 2.3 million compounds against more than 10,000 targets.
50%UnverifiedThe number of theoretically drug-like small molecules is estimated to be on the order of 10^60, yet only approximately 200 million molecules have been synthesized and characterized by humans, with approximately 2 million compounds with activity data in the ChEMBL database.
50%UnverifiedPubChem has more than 116 million compound records, and ChEMBL contains more than 2 million drug-like molecules with biological activity.
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