ADME Results for 17,967 Phytochemicals from IMPPAT Database
by Neha Sharma·Updated 1mo ago
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Description
A computational study from 2026 provides ADME (Absorption, Distribution, Metabolism, Excretion) profiling results for 17,967 phytochemicals screened from the IMPPAT database. The dataset, authored by Neha Sharma and shared on figshare, focuses on identifying natural product-derived inhibitors for the PD-1 immune checkpoint protein. It includes results from consensus molecular docking, molecular dynamics simulations, and density functional theory calculations.
Use Cases
Training predictive models for drug-like properties based on ADME profiles.
Benchmarking molecular docking algorithms against a consensus of seven methods.
Identifying lead compounds with favorable binding energy and stability from molecular dynamics results.
Analyzing the relationship between biflavonoid structure and chemical stability using HOMO-LUMO gap data.
Strengths
ADME profiles for 17,967 compounds provide a substantial screening base.
Results are derived from a multi-method computational framework including seven docking algorithms and 300-ns molecular dynamics.
The dataset is openly licensed under CC-BY-4.0.
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 (1.6 KB), suggesting it may contain summary or key results rather than the full screening data.