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The aim is to enhance drug binding pocket prediction by integrating Luoshu Trigram Transition Energy with 3D Convex-Hull Concavity.

May 9, 2026Open Access

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Luoshu Convex-Hull Concavity Combined with Trigram Transition Energy for Drug Binding Pocket Prediction

Key Points

The aim is to enhance drug binding pocket prediction by integrating Luoshu Trigram Transition Energy with 3D Convex-Hull Concavity.
Developed a framework combining LTE with CHC for predicting drug binding pockets
Conducted meta-analysis on seven rigid-pocket proteins using AUC
Measured burial depth from 3D convex hull
Achieved AUC=0.720 for LTE+CHC, outperforming LTE alone with AUC=0.668 (+0.052)
For specific proteins: EGFR improved from 0.660 to 0.828; Trypsin from 0.601 to 0.753; CDK2 from 0.536 to 0.684
6 out of 7 proteins exhibited AUC > 0.65 (p<0.05)

Abstract

An enhanced framework combining Luoshu Trigram Transition Energy (LTE) with 3D Convex-Hull Concavity (CHC) for drug binding pocket prediction. CHC constructs a 3D convex hull from top-LTE residues and measures burial depth. LTE+CHC achieves meta-analytic AUC=0. 720 (p0. 828; Trypsin: 0. 601->0. 753; CDK2: 0. 536->0. 684. 6/7 proteins AUC>0. 65 (p<0. 05). No MD simulation, docking, or evolutionary data required. O (n²) cost. Extends doi: 10. 5281/zenodo. 20072615

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Luoshu Convex-Hull Concavity Combined with Trigram Transition Energy for Drug Binding Pocket Prediction

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Abstract

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