DRUDIT

DRUDIT predicts biological affinities of small molecules to support the design and repurposing of small-molecule modulators across diverse biological targets.

Key Features:

• Molecular Descriptor Calculation: MOLDESTO (MOLecular DEScriptors TOol) computes over one thousand molecular descriptors for each compound.
• Comprehensive Target Database: A curated repository of 250 biological targets with the capability to add external targets.
• Multi-Target and On/Off-Target Prediction: Functions for predicting polypharmacology profiles and assessing collateral on- and off-target effects.
• Target Resolution: Prediction functions support single-target identification, target similarity analysis, and discrimination between target isoforms.
• Scalability and Performance: Deployed on four servers with each server able to execute eight jobs concurrently.

Scientific Applications:

• Drug Repurposing: Predicts biological properties of new compounds and existing drugs to identify repurposing opportunities.
• Polypharmacology Studies: Evaluates multi-target interaction profiles to characterize potential therapeutic effects and collateral interactions.
• Target Similarity Analysis: Identifies similarities among biological targets to inform target selection and lead optimization.

Methodology:

MOLDESTO computes >1,000 molecular descriptors that are used by DRUDIT's predictive functions to estimate biological affinities, including multi-target and on/off-target analyses; predictions reference a 250-target database that can be extended with external targets and are executed on four servers with up to eight concurrent jobs per server.