Hit-TPT | Post-docking Enrichment

1. Input files

Protein structure (PDB) i

▢ Select a PDB file

Docked ligands (SDF) i

▢ Select an SDF file

Output

Rank molecules by Hit-TPT score Highest-scoring compounds first in the output SDF.

2. Results

Waiting for input files 0 / 0

# Molecule Hit-TPT

Upload an SDF file to display molecules.

3D Molecular Viewer Upload a protein structure and docked ligand poses.

Visualization

Protein

Style Color

Ligand

Style Color

Viewer

Background

How Hit-TPT works

1

Prepare the protein

Upload a protein structure in PDB format.

2

Upload docked ligands

Upload an SDF file containing the docked 3D poses of the compounds you want to evaluate.

3

Choose the output order

Select “Rank molecules by Hit-TPT score” if you want the output SDF sorted from highest to lowest score.

4

Run Hit-TPT

Hit-TPT evaluates the local 3D protein-ligand interaction environment for each docked complex.

5

Review and download

Review the Hit-TPT scores, inspect compounds in the 3D viewer, and download the scored SDF file.

Interpreting the score

Higher Hit-TPT scores indicate stronger model confidence that the docked protein-ligand complex resembles a true binding interaction.

About Hit-TPT

Hit-Triage Pretrained Transformer

Hit-TPT is a physics-informed graph-transformer developed for post-docking enrichment in structure-based virtual screening. It evaluates docked protein-ligand complexes using local interaction graphs and 3D spatial information to prioritize compounds for experimental testing.

Developed by

Hamza Hentabli
Dmitri Kireev

Affiliation

Kireev Lab
Department of Chemistry
College of Arts and Sciences
University of Missouri
Columbia, Missouri, USA

Method

Hit-TPT represents the local protein-ligand binding environment as a unified interaction graph using physics-informed atomic features, intermolecular contacts, and radial 3D positional encodings.

Hit-TPT usage

0 Visitors

0 Predictions run

0 Molecules processed

Citation

Hentabli H, Mettu A, Wang X, Kireev D. Hit-Triage Pretrained Transformer (Hit-TPT), an Interaction-Agnostic Graph-Transformer for Post-docking Enrichment....