24 Ionone Derivatives for Dual-Target Aphid Repellent Discovery

24 novel ionone derivatives were designed and synthesized targeting Acyrthosiphon pisum OBP3 and OBP7. The dataset, created by Zi Zhu and shared under CC-BY-NC-4.0, includes binding affinity measurements ranging from 3.64–28.68 μM and aphid repellency rates from 28.85–62.22%.

Use Cases

• Training ML models to predict binding affinity based on molecular structure features mentioned in the description
• Analyzing structure-activity relationships for insect repellent compounds based on the 24 synthesized derivatives
• Validating molecular dynamics simulations of protein-ligand interactions based on the described alanine mutagenesis studies

Strengths

• Includes binding affinity measurements for two target proteins (ApisOBP3 and ApisOBP7) with specific micromolar ranges
• Reports aphid repellency percentages for the tested derivatives, providing a direct behavioral outcome metric
• Dataset is small (73.1 KB), facilitating quick download and initial exploration

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 scope is limited to 24 specific ionone derivatives

Provenance

Source

Ziwei Zhu via figshare

Collection Method

Data originates from a study involving structure-based virtual screening, chemical synthesis, binding assays, molecular dynamics simulations, and RNA interference.

Freshness

Last updated 2026-05-28 14:37:14; freshness should be verified