ChEMBL NTD Small Molecule Search

ChEMBL NTD Small Molecule Search provides access to the small molecule subset of the ChEMBL database for retrieval and analysis of bioactivity and annotation data relevant to neglected tropical diseases.

Key Features:

• Extensive Data Sources: Integrates ChEMBL datasets including deposited neglected disease screening datasets, crop protection data, drug metabolism and disposition information, and bioactivity data extracted from patents.
• Enhanced Annotations: Assays and targets are annotated with ontologies, and entries include targets and indications for clinical candidates as well as metabolic pathway information.
• Structural Alerts: Computes structural alerts for chemical entities to flag potential toxicities and regulatory concerns.
• Semantic and Programmatic Access: Provides RDF distribution formats for semantic web applications and RESTful web-services for programmatic access.

Scientific Applications:

• Drug Discovery: Enables identification of small molecules with bioactivity against neglected disease targets by providing annotated bioactivity profiles.
• Pharmacology: Supports study of drug metabolism and disposition and metabolic pathway data relevant to pharmacokinetics and pharmacodynamics.
• Toxicology: Uses structural alerts and bioactivity data to inform prediction of potential adverse effects.

Methodology:

Provides RDF distribution formats for semantic web integration, supports RESTful web-services for programmatic access, and computes structural alerts for chemical entities.