LeishInDB

LeishInDB compiles curated data on small-molecule inhibitors targeting Leishmania species to support discovery and characterization of anti-leishmanial compounds.

Key Features:

• Extensive Data Collection: Over 7,000 small molecules compiled from more than 600 scientific publications.
• Detailed Inhibitor Information: Activity metrics such as IC50, EC50, Ki and binding energy where available, annotated species and form of Leishmania, and mapped protein targets linked to TriTrypDB.
• Chemical Properties: Recorded log P-value, number of rotatable bonds, hydrogen bond donors and acceptors, molecular weight, and both 2D and 3D structural information for each molecule.
• Toxicity Prediction: Toxicity profiles predicted using admetSAR for individual molecules.
• Advanced Search Capabilities: Support for sub-structure searches and dynamic queries across fields, with exportable structural data for matched molecules.

Scientific Applications:

• Drug Repurposing: Identification of existing small molecules with reported activity against Leishmania species for potential repurposing.
• Combination Therapy Development: Selection of candidate molecules for testing in combination strategies to address drug resistance.
• Mechanistic Investigation: Linking inhibitor activity to annotated protein targets via TriTrypDB to support studies of inhibitor-target interactions.
• Physicochemical and PK/PD Assessment: Use of chemical properties and structural data to evaluate pharmacokinetic and pharmacodynamic characteristics and support SAR analyses.

Methodology:

Data curated from scientific literature; toxicity predictions computed with admetSAR; protein targets linked to TriTrypDB; supports sub-structure search and dynamic queries for structural filtering and retrieval.