ΔG and PPB(LogIt) Prediction Model

The affinity prediction module enables instant predictions of HSA-ligand binding affinities using ML predictors including MLP, LGBM, RandomForest and LLMs.

Predictors Architecture

About PPB Prediction

Plasma Protein Binding (PPB) is a critical factor governing a drug's distribution and therapeutic potency. This module uniquely integrates pharmacophore-based fragmentation with advanced Graph Neural Networks (GNN) to capture key structural motifs. It provides precise predictions for HSA binding affinity (ΔG) and PPB, offering vital insights for ADME optimization.

Input Parameters

Draw structure on the right or paste SMILES here.

Structure Editor

Predicted Result

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Formula
Physicochemical Properties
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Distribution of Fragments
Fragment visualization will appear here after prediction.