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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Bibliografski detalji
Glavni autor:	Laura Almena Rodriguez (21008567) (author)
Daljnji autori:	Vera A. Spanke (22676216) (author), Christian Kersten (9215) (author)
Izdano:	2025
Teme:	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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Slični predmeti

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

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

Original data
od: Cunyuan Li (22681823)
Izdano: (2025)

Image 6_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
od: Jian Zhang (1682)
Izdano: (2025)

Image 7_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
od: Jian Zhang (1682)
Izdano: (2025)

Image 5_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
od: Jian Zhang (1682)
Izdano: (2025)

Image 3_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
od: Jian Zhang (1682)
Izdano: (2025)

Image 4_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
od: Jian Zhang (1682)
Izdano: (2025)

Image 2_Transcriptomic profiling of diabetic retinopathy: insights into RPL11 and bisphenol A.jpeg
od: Jian Zhang (1682)
Izdano: (2025)

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

Supporting data for the manuscript "Dams threaten salmonids by triggering temperature-dependent proliferative kidney disease"
od: Magnus Lauringson (20878516)
Izdano: (2025)

Supplementary File – Pacioni et al. 2025. Weak evaporative cooling capacity and body size shape thermal limits in tropical montane forest birds
od: Cesare Pacioni (17808728)
Izdano: (2025)

<b>Structural Determinants of Non-Covalent PPARγ Inverse Agonism and Their Therapeutic Implications</b>
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od: Igoy Bimo (22676155)
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Additional file 14 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 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
od: Xu Han (141301)
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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
od: Xu Han (141301)
Izdano: (2025)

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
od: Xu Han (141301)
Izdano: (2025)

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Structural Evidence of Interanionic Hydrogen Bonding in Phosphoric Acid Solutions
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Abnormal Δ<i>Fghof1</i> mutant conidia also exhibit nuclear fragmentation.
od: Yakubu Saddeeq Abubakar (5558399)
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Boosting Drug Discovery: Expanding the Applicability of Fragment Dissolved Molecular Dynamics to Accelerate Binding Mode Elucidation
od: Maria Nuria Peralta-Moreno (22675048)
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Map of study villages in Siaya County, western Kenya.
od: Jackline Jeruto Kosgei (22676288)
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Summary of the general phenotype of SH3 domain-containing gene mutants.
od: Yakubu Saddeeq Abubakar (5558399)
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SH3 domain-containing genes and the subcellular localization of their respective products in <i>F. graminearum.</i>
od: Yakubu Saddeeq Abubakar (5558399)
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The IDRs in SH3 domain-containing proteins are important for the fusion of cytoplasmic protein condensates.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

SH3 domain-containing proteins exhibit features of phase separation in <i>F. graminearum.</i>
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Effects of <i>FgHOF1</i> deletion on cytoskeletal and nuclear distribution.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Co-localization of FgAip5-GFP at hyphal tips and various SH3-domain proteins at membrane-associated structures.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Subcellular localizations of SH3 domain-containing proteins in <i>F. graminearum</i> hyphae.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Role of SH3 domain-containing proteins on deoxynivalenol (DON) production in <i>F. graminearum.</i>
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Effect of SH3 domain gene deletions on the pathogenicity of <i>F. graminearum.</i>
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Influence of SH3 domain-containing proteins on sexual development of <i>F. graminearum.</i>
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Conidiation and conidial morphology of the SH3 domain-containing gene mutants.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Impact of SH3 domain-containing proteins on the vegetative growth of <i>F. graminearum.</i>
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

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.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Time-lapse images showing the fusion of two FgRvs167<sup>ΔIDR</sup>-GFP protein condensates in young mycelia.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Time-lapse images showing the fusion of two FgPin3<sup>ΔIDR2</sup>-GFP protein condensates in young mycelia.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Time-lapse images showing the fusion of two FgPin<sup>ΔIDR1</sup>-GFP protein condensates in young mycelia.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

Time-lapse images showing the fusion of two FgBoi1-GFP protein condensates in young mycelia.
od: Yakubu Saddeeq Abubakar (5558399)
Izdano: (2025)

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