CSCAN: Conformational Analysis of Macrocyclic Peptides via NMR

CSCAN is a method for conformational analysis of macrocyclic peptides based on comparing experimental NMR chemical shifts with theoretical values. The dataset, authored by Alexei V. Buevich and last updated in May 2026, demonstrates the method using Cyclosporin A and Aureobasidin A as examples. It is a 135.4 KB ZIP file shared under a CC-BY-NC-4.0 license.

Use Cases

• Validate computational workflows for peptide conformational analysis based on NMR chemical shift data.
• Compare solution conformations against X-ray crystallographic structures using the described method.
• Improve assignment of solution conformations derived from NOE and RDC data.
• Benchmark deep-learning-based geometry refinement techniques for macrocyclic molecules.

Strengths

• Method validated against two pharmaceutically relevant macrocyclic peptides: Cyclosporin A and Aureobasidin A.
• Dataset is small (135.4 KB), facilitating quick download and inspection.
• Includes a novel workflow combining conformational search, deep-learning refinement, and DFT calculations.

Limitations

• Row count and column-level documentation are unknown, which limits suitability assessment.
• The dataset's scope is limited to the two example peptides mentioned.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Data generated via a computational workflow combining conformational searches, deep-learning-based geometry refinement, and DFT calculations.

Freshness

Last updated 2026-05-18 14:34:45; freshness should be verified.