Concepedia

Deep lead optimization enveloped in protein pocket and its application in designing potent and selective ligands targeting LTK protein

S Y Chen, Odin Zhang, Chenran Jiang, Huifeng Zhao, Xujun Zhang, Mengting Chen, Qun Su, Zhenxing Wu, X. Wang, Wanglin Qu,

Nature Machine Intelligence · 2025 · 21 citations · 48 references

DOI

Concepts

References

48

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

Oleg Trott, Arthur J. Olson · Journal of Computational Chemistry · 2009 · 37.1K citations · Full text

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LightGBM: A Highly Efficient Gradient Boosting Decision Tree

Guolin Ke, Qi Meng, Thomas Finley et al. · HAL (Le Centre pour la Communication Scientifique Directe) · 2017 · 9.5K citations · Full text

, , +16

Extended-Connectivity Fingerprints

David Rogers, Mathew Hahn · Journal of Chemical Information and Modeling · 2010 · 7.6K citations

, , +15

ChEMBL: a large-scale bioactivity database for drug discovery

Anna Gaulton, Louisa J. Bellis, A. Patrícia Bento et al. · Nucleic Acids Research · 2011 · 4.5K citations · Full text

, , +17

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

John J. Irwin, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2004 · 4.1K citations · Full text

, , +15