AlloFinder

AlloFinder identifies and characterizes potential endogenous and exogenous allosteric modulators across the human allosterome to support analysis of allosteric regulation.

Key Features:

• Allosteric Site Identification: Applies advanced algorithms to pinpoint potential allosteric sites across the human proteome using existing allosteric data.
• Allosteric Screening and Scoring: Performs automated screening of candidate modulators and evaluates modulator–protein complexes with a robust scoring system.
• Allosterome Mapping: Maps identified allosteric sites and modulators within the human allosterome to explore protein interactions and biological roles.
• Identification of Allosteric Metabolites: Detects allosteric metabolites for metabolic enzymes to inform studies of metabolic regulation.
• Screening for Disease-Related Targets: Screens potential allosteric compounds against disease-related proteins to prioritize therapeutic candidates.

Scientific Applications:

• Drug Discovery and Development: Supports identification of novel allosteric modulators for therapeutic development.
• Understanding Biological Mechanisms: Facilitates investigation of allostery in cellular signaling and regulatory processes by linking sites, modulators, and proteins.
• Validation through Experimental Approaches: Has been applied in case studies such as STAT3 with validation by mutagenesis and functional experiments.

Methodology:

Integrates diverse allostery-related datasets and applies automated algorithms for allosteric site identification, modulator screening, scoring evaluation, and allosterome mapping.