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May 9, 20260 citationsOpen Access

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

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YKYao-Kai Kao

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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Cite This Study

Yao-Kai Kao (2026) studied this question.

synapsesocial.com/papers/69fed19ab9154b0b82878ebahttps://doi.org/10.5281/zenodo.20073302
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