Rational Optimization of ROCK2 Inhibitors for Pulmonary Fibrosis

487.9 KB of data from a medicinal chemistry optimization campaign for ROCK2 inhibitors. The dataset, authored by Zhi Cao and last updated on 2026-05-25, contains molecular structures and associated biological activity data. It includes results for a lead compound exhibiting potent ROCK2 inhibition and antifibrotic effects in vivo.

Use Cases

• Training predictive models for ROCK2 inhibitor activity based on molecular scaffold modifications.
• Analyzing structure-activity relationships for compounds with disrupted molecular planarity.
• Benchmarking computational docking studies using the provided PDB files of inhibitor structures.
• Investigating correlations between physicochemical properties (like kinetic solubility) and in vivo efficacy for pulmonary fibrosis.

Strengths

• Includes specific, quantitative biological activity data (e.g., IC50 = 0.0081 μM).
• Provides concrete physicochemical property measurements (e.g., kinetic solubility of 77 μg/mL).
• Data is associated with a peer-reviewed research strategy described in the description.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's 487.9 KB size indicates a very limited scope, likely containing only key results.

Provenance

Source

figshare, authored by Zhi Cao.

Collection Method

Likely contains experimental results from a rational drug design and optimization campaign.

Freshness

Last updated 2026-05-25 13:05:49; freshness should be verified.