Intermolecular Interactions as the Bridge: Establishing Structure–Activity Relationships b

A 4.7 MB dataset from figshare, last updated April 24, 2026, by author Zhiqiang Li. It contains data supporting a two-step modeling approach to establish structure–activity relationships (SARs) for the adsorption of toxic organophosphorus compounds (OPCs) in aqueous systems. The research achieved prediction accuracies over 0.90 using molecular dynamics-computed interaction energies as intermediates.

Use Cases

• Training predictive models for adsorption performance based on computed molecular interaction energies.
• Screening optimal adsorbent materials for water treatment based on established structure-activity relationships.
• Benchmarking new SAR modeling approaches for structurally diverse organic pollutants lacking experimental data.

Strengths

• Dataset supports models achieving prediction accuracies over 0.90 for adsorption performance.
• Addresses a critical challenge in predicting adsorption for toxic compounds with heterogeneous literature data.
• Applies a defined two-step SAR modeling approach using molecular dynamics computations.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• Data is specific to organophosphorus compounds and the described modeling methodology.

Provenance

Source

figshare

Collection Method

Data generated via molecular dynamics simulations and SAR modeling as described in the associated research.

Time Range

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Freshness

Last updated 2026-04-24 06:05:21; freshness should be verified.

Geography

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