PATH has state-of-the-art performance versus previous binding affinity prediction algorithms. حسب Yuxi Long (11024307)

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PATH⁺ explains tighter binding of carbonic anhydrase II by brinzolamide. حسب Yuxi Long (11024307)

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PATH (with persistence fingerprint) runs significantly faster than TNet-BP, a representative binding affinity prediction algorithm that uses persistent homology, on larger protein-ligand complexes. حسب Yuxi Long (11024307)

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Visualization by PaCMAP [52] shows that persistence fingerprint clusters protein-ligand complexes with similar binding affinity reasonably well, even beyond the training dataset (P... حسب Yuxi Long (11024307)

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Scatter plots of PATH⁺ and our implementation of TNet-BP’s predictions on a held-out, test subset of PDBBind v2020 refined set for one run (90:10 train:test split ratio,... حسب Yuxi Long (11024307)

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PATH⁺ correctly predicted a weaker binding affinity for HIV-1 protease with the drug-resistant G48V mutation (right, experimental kcal/mol, PDB ID: 3cyw [81]) bound to d... حسب Yuxi Long (11024307)

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An overview of PATH⁺. حسب Yuxi Long (11024307)

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The 10 features captured by persistence fingerprint. حسب Yuxi Long (11024307)

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^aTwo HIV-1 protease mutants bound to inhibitor darunavir (G48V: PDB ID 3cyw [81] & L90M: PDB ID 2f81 [82]). حسب Yuxi Long (11024307)

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Two protein-ligand complexes shown with their persistence fingerprint. حسب Yuxi Long (11024307)

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Performance of TNet-BP and PATH⁺ on the PDBBind v2020 refined set shows that PATH⁺ achieves similar performance with TNet-BP while having three orders fewer f... حسب Yuxi Long (11024307)

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Construction of internuclear persistence contours (IPCs). حسب Yuxi Long (11024307)

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Comparison of PATH⁺ with TNet-BP [43]. حسب Yuxi Long (11024307)

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Previously literatures on feature evaluation for relevance based on linear transformation. حسب Jia Liu (41593)

Main code. حسب Jingguo Bi (21439766)

Calculated importance of the features selected based on relevance to MQI. حسب Naiara Virto (20490408)

S9 Fig - Towards a comprehensive view of the pocketome universe—biological implications and algorithmic challenges حسب Hanne Zillmer (21782030)

S10 Fig - Towards a comprehensive view of the pocketome universe—biological implications and algorithmic challenges حسب Hanne Zillmer (21782030)

S8 Fig - Towards a comprehensive view of the pocketome universe—biological implications and algorithmic challenges حسب Hanne Zillmer (21782030)

S7 Fig - Towards a comprehensive view of the pocketome universe—biological implications and algorithmic challenges حسب Hanne Zillmer (21782030)