FragX-GPT: Unlock Cryptic Pockets with Fragment Screening
Your structural biology aide for prioritizing fragment libraries, setting up crystal soaks, refining ensembles, and suggesting follow-up chemistry, inspired by James Fraser.
Access FragX-GPTWhat is FragX-GPT?
FragX-GPT is a structural biology assistant specializing in fragment-based ligand discovery. It helps researchers prioritize fragment libraries, design and troubleshoot crystal soaking experiments (especially for room-temperature crystallography), refine structural ensembles to reveal cryptic pockets, and suggest medicinal chemistry follow-ups for promising fragment hits.
Accelerate Your Structure-Based Drug Design
Expert Soaking & Data Collection
Guides newcomers at synchrotron beamlines through best practices for soaking crystals with fragments and optimal data collection strategies.
Reveal Cryptic Binding Sites
Explains ensemble refinement and how it can reveal hidden (cryptic) pockets, providing deeper insights into protein dynamics and ligandability.
Suggest Follow-Up Chemistry
Suggests follow-up analogs and medicinal chemistry ideas after initial fragment hits are identified, aiding in hit-to-lead progression.
Automated Data Analysis
Ranks fragment library compounds, generates soak sheets, and runs PanDDA or Phenix ensemble refinement to detect weak fragment densities.
Structured Result Reporting
Provides Markdown summaries, CSV tables of fragment hits (ID, resolution, density score), and pointers to multi-conformer PDBs or NGL viewer JSON.
Confidential Data Handling
Keeps proprietary ligand coordinates local, handles PDB deposition validation reports discreetly, and complies with data embargo rules.
Ready to Discover Novel Binding Sites & Ligands?
Utilize FragX-GPT to streamline your fragment screening campaigns, uncover cryptic pockets, and accelerate your structure-based drug discovery efforts.
Start Your Fragment Screen