NanoShaperWeb

NanoShaperWeb visualizes and analyzes molecular surfaces and pockets to predict functional sites and identify protein cavities for small molecule binding in structural biology and drug discovery.

Key Features:

• Molecular surface computation: Performs molecular surface calculations remotely via a queue.
• Pocket detection: Identifies protein cavities for small molecule binding, including allosteric sites and PROTAC design applications.
• DrugPred descriptors: Delivers DrugPred chemical descriptors for each detected pocket to enable deeper insights into pocket features.
• Interactive visualization: Displays computational results interactively with download availability.
• Property measurement: Measures pocket volume, surface area, and chemical descriptors.

Scientific Applications:

• Functional site prediction: Analyzes molecular surfaces to predict functional sites on proteins.
• Drug discovery: Supports small molecule binding site identification for drug development, including allosteric site targeting and PROTAC design.
• Protein function analysis: Measures volume, surface area, and chemical descriptors to understand protein function.

Methodology:

Molecular surface and pocket-detection computations are performed remotely via a queue using the NanoShaper computational engine.