Comparative DFT Analysis of Candidate Molecules for PD-1 Inhibition

A computational dataset analyzing 17,967 phytochemicals from the IMPPAT database for potential PD-1 inhibition. The work by Neha Sharma employs consensus molecular docking, 300-ns molecular dynamics simulations, and density functional theory calculations. The dataset was last updated on April 22, 2026.

Use Cases

• Benchmarking molecular docking algorithms based on the described consensus approach across seven algorithms.
• Analyzing molecular stability for drug candidates based on RMSD and RMSF metrics from the 300-ns molecular dynamics simulation.
• Evaluating chemical stability of biflavonoid structures based on HOMO-LUMO gap calculations mentioned in the description.
• Profiling ADME properties for lead compounds based on the comprehensive ADME profiling described.

Strengths

• The computational pipeline is detailed, involving screening of 17,967 compounds.
• Analysis includes a 300-ns molecular dynamics simulation, suggesting depth of stability assessment.
• The dataset is licensed under CC-BY-4.0, permitting open reuse with attribution.

Limitations

• The dataset is very small at 5.5 KB, indicating limited scope or highly summarized results.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for machine learning.

Provenance

Source

figshare, author Neha Sharma.

Collection Method

Integrated computational screening, consensus molecular docking, molecular dynamics simulations, and density functional theory calculations.

Time Range

The study's temporal coverage is not specified.

Freshness

Last updated 2026-04-22 17:30:14; freshness should be verified.

Geography

The dataset's spatial coverage is not specified.