Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery

Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery

The accuracy in the posing and scoring of low-affinity fragments is still a main challenge in fragment-based virtual screenings. The positive impact of including structural or predicted water molecules during docking on the docking performance is discussed frequently and is not conclusive so far. We...

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Prif Awdur:	Laura Almena Rodriguez (21008567) (author)
Awduron Eraill:	Vera A. Spanke (22676216) (author), Christian Kersten (9215) (author)
Cyhoeddwyd:	2025
Pynciau:	Biophysics Biochemistry Genetics Immunology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified vice versa </ comprehensive statistical evaluation binding sites occupied based virtual screenings based drug discovery fragment hit identification predicted water molecules multiple solvent models general positive impact docking tools turned fragment growing approaches water molecules positive impact fragment growing fragment redocking fragment docking template docking site prediction preferred combination pose prediction pharmacophore features main challenge larger ligands including structural including crystallographic implementing constraints docking tool docking performance docking fragments discussed frequently different targets corresponding lead consensus approach affinity fragments
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Eitemau Tebyg

Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery
gan: Laura Almena Rodriguez (21008567)
Cyhoeddwyd: (2025)

Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery
gan: Laura Almena Rodriguez (21008567)
Cyhoeddwyd: (2025)

Original data
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Image 5_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
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Image 3_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
gan: Jian Zhang (1682)
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Image 4_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
gan: Jian Zhang (1682)
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Image 2_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
gan: Jian Zhang (1682)
Cyhoeddwyd: (2025)

Image 1_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
gan: Jian Zhang (1682)
Cyhoeddwyd: (2025)

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Additional file 13 of Development of a cancer metastasis-associated risk model via multi-machine-learning algorithms for prognostic risk evaluation and clinical application in oral squamous cell carcinoma
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Additional file 12 of Development of a cancer metastasis-associated risk model via multi-machine-learning algorithms for prognostic risk evaluation and clinical application in oral squamous cell carcinoma
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Additional file 11 of Development of a cancer metastasis-associated risk model via multi-machine-learning algorithms for prognostic risk evaluation and clinical application in oral squamous cell carcinoma
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SH3 domain-containing genes and the subcellular localization of their respective products in <i>F. graminearum.</i>
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The IDRs in SH3 domain-containing proteins are important for the fusion of cytoplasmic protein condensates.
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Co-localization of FgAip5-GFP at hyphal tips and various SH3-domain proteins at membrane-associated structures.
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Conidiation and conidial morphology of the SH3 domain-containing gene mutants.
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Impact of SH3 domain-containing proteins on the vegetative growth of <i>F. graminearum.</i>
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The file compiles all original, uncropped, and unprocessed data collected in the experiments, including colony diameter, conidia production, conidia size, septa of conidia, DON production, the disease indexes, relative gene expression level.
gan: Yakubu Saddeeq Abubakar (5558399)
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Time-lapse images showing the fusion of two FgPin3<sup>ΔIDR2</sup>-GFP protein condensates in young mycelia.
gan: Yakubu Saddeeq Abubakar (5558399)
Cyhoeddwyd: (2025)

Time-lapse images showing the fusion of two FgPin<sup>ΔIDR1</sup>-GFP protein condensates in young mycelia.
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Cyhoeddwyd: (2025)

Time-lapse images showing the fusion of two FgBoi1-GFP protein condensates in young mycelia.
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