<p>Ranking for <i>In Vitro</i> Validation.</p>

17,967 phytochemicals from the IMPPAT database were screened via consensus molecular docking across seven algorithms, 300-ns molecular dynamics simulations, density functional theory calculations, and ADME profiling. The dataset, created by Neha Sharma and last updated on 2026-04-22, ranks compounds for their potential as direct PD-1 inhibitors, with the lead compound identified as IMPHY004834 (Mahuannin D). It is a 5.5 KB XLS file shared under a CC-BY-4.0 license on figshare.

Use Cases

• Prioritizing lead compounds for experimental validation based on computed binding energies and stability metrics.
• Benchmarking molecular docking algorithms using a consensus scoring approach across seven methods.
• Analyzing structure-activity relationships for biflavonoid compounds targeting PD-1.
• Assessing drug-like properties of natural product candidates via ADME profiling data.

Strengths

• The computational framework is detailed, employing seven docking algorithms, 300-ns molecular dynamics, and density functional theory.
• The screening covers a specific and sizable library of 17,967 phytochemicals from the IMPPAT database.
• The lead compound, Mahuannin D, is characterized with specific metrics like free binding energy, RMSD, RMSF, and HOMO-LUMO gap.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small at 5.5 KB, indicating limited scope, likely containing summary results rather than raw screening data.

Provenance

Source

figshare, author Neha Sharma.

Collection Method

Integrated computational screening of the IMPPAT database using molecular docking, dynamics simulations, and ADME profiling.

Time Range

null

Freshness

Last updated 2026-04-22 17:30:17; freshness should be verified.

Geography

null