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PubPharm (44)
1
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes
enthalten in:
Physical chemistry chemical physics : PCCP
| 2024
von
Jiang, D.
|
Du, H.
|
Zhao, H.
| +9
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2
Genetic Algorithm-Based Receptor Ligand : A Genetic Algorithm-Guided Generative Model to Boost the Novelty and Drug-Likeness of Molecules in a Sampling Chemical Space
enthalten in:
Journal of chemical information and modeling
| 2024
von
Wang, M.
|
Wu, Z.
|
Wang, J.
| +9
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3
Nanoreactor based on single-atom nanoenzymes promotes ferroptosis for cancer immunotherapy
enthalten in:
Biomaterials advances
| 2024
von
Liu, Y.
|
Qi, P.
|
Chen, G.
| +3
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4
Comprehensive assessment of protein loop modeling programs on large-scale datasets : prediction accuracy and efficiency
enthalten in:
Briefings in bioinformatics
| 2023
von
Wang, T.
|
Wang, L.
|
Zhang, X.
| +14
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5
CODD-Pred : A Web Server for Efficient Target Identification and Bioactivity Prediction of Small Molecules
enthalten in:
Journal of chemical information and modeling
| 2023
von
Yin, X.
|
Wang, X.
|
Li, Y.
| +7
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6
How Good Are Current Docking Programs at Nucleic Acid-Ligand Docking? A Comprehensive Evaluation
enthalten in:
Journal of chemical theory and computation
| 2023
von
Jiang, D.
|
Zhao, H.
|
Du, H.
| +9
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7
FFLOM : A Flow-Based Autoregressive Model for Fragment-to-Lead Optimization
enthalten in:
Journal of medicinal chemistry
| 2023
von
Jin, J.
|
Wang, D.
|
Shi, G.
| +9
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8
Topology-Based and Conformation-Based Decoys Database : An Unbiased Online Database for Training and Benchmarking Machine-Learning Scoring Functions
enthalten in:
Journal of medicinal chemistry
| 2023
von
Zhang, X.
|
Shen, C.
|
Wang, T.
| +10
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9
Molecular Generation with Reduced Labeling through Constraint Architecture
enthalten in:
Journal of chemical information and modeling
| 2023
von
Wang, J.
|
Zeng, Y.
|
Sun, H.
| +9
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10
Chemistry-intuitive explanation of graph neural networks for molecular property prediction with substructure masking
enthalten in:
Nature communications
| 2023
von
Wu, Z.
|
Wang, J.
|
Du, H.
| +8
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Thema
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Research Support, Non-U.S. Gov't
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deep learning
3
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De novo drug design
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3
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7440-44-0
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2
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2
genetic algorithm
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iodonium
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machine learning
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structure-based virtual screening
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2000-2009
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