Binding MOAD (Mother Of All Databases)

Cited by (329)

Items 301–329 of 329

1. Extremely Randomized Trees to Determine Binding Affinity
   Amauri Duarte da Silva, Walter Filgueira de Azevedo · 2025 · Methods in molecular biology
2. Decision Tree for Prediction of Binding Affinity
   Amauri Duarte da Silva, Walter Filgueira de Azevedo · 2025 · Methods in molecular biology
3. Calculating Enzyme Inhibition with Random Forests
   Amauri Duarte da Silva, Walter Filgueira de Azevedo · 2025 · Methods in molecular biology
4. Neural Networks with Molegro Data Modeller
   Amauri Duarte da Silva, Walter Filgueira de Azevedo · 2025 · Methods in molecular biology
5. Molegro Virtual Docker for Docking Screens
   Josimary Morais Vasconcelos Oliveira, Amauri Duarte da Silva, Alexandra Martins dos Santos Soares, Walter Filgueira de Azevedo · 2025 · Methods in molecular biology
6. FragmentDTA: Structural Clustering Network for Drug-Target Affinity Prediction
   Jianwei Zhou, Bin Ju, Minchao Ye · 2025 · International Conference on Data-driven Optimization of Complex Systems (DOCS)
7. Generative chemistry
   David Boe, Daniel Elbrecht, Alpha A. Lee, Matthew C. Robinson, Tony Schroeder · 2025 · Elsevier eBooks
8. The AtlasCBS Application
   Celerino Abad‐Zapatero · 2013 · Elsevier eBooks
9. Large-Scale Analysis of Protein-Ligand Binding Sites using the Binding MOAD Database.
   Nickolay A. Khazanov · 2012 · Deep Blue (University of Michigan)
10. Additional file 1 of Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures
    Anna Carbery, Martin Buttenschoen, R. Skyner, von Delft, Frank, Deane, Charlotte M. · 2024 · Figshare
11. Additional file 1 of Structure-based, deep-learning models for protein-ligand binding affinity prediction
    Wang, Debby D., Wenhui Wu, Wang, Ran · 2024 · Figshare
12. Database of Biomacromolecular Structures
    Guobo Li · 2025 · Springer eBooks
13. An in-silico design of a novel ursodeoxycholic acid analogue for helminthiasis therapy
    S.S. Janani Sri, M. V. N. L. Chaitanya, M. Mohamed Aarif, A. Mohammed Suhail, R. Roopesh, Yashaswi, Esakkimuthukumar Mariappan, P. Prabitha, Jubie Selvaraj · 2025 · Letters in Drug Design & Discovery
14. Precision fragment addition: domain-specific DeepFrag2 models for smarter lead optimization
    César R. García‐Jacas, Harrison Green, Shayne D. Wierbowski, Jacob D. Durrant · 2026 · Digital Discovery
15. LigandExplorer: An Automated Tool for Ligand Extraction from PDB Structures
    Y. Li, Rongfeng Zou, Maohua Yang, Ying Wang, Zhonghua Liu, Hang Zheng · 2026 · Journal of Chemical Information and Modeling
16. Design and application of deep learning methods to structure-based drug design
    Mikhail Volkov · 2023 · theses.fr (ABES)
17. Molecular Design via Improved Diffusion Models and SELFIES Representation
    Y Zhang, Meiling Xu · 2025 · China Automation Congress (CAC)
18. Enabling Automatic Generation of Protein–Ligand Complex Data Sets with Atomistic Detail
    Torben Gutermuth, Emanuel S. R. Ehmki, Florian Flachsenberg, Patrick Penner, Sophia M. N. Hönig, Tobias Harren, Matthias Rarey · 2026 · Journal of Chemical Information and Modeling
19. DiffDesign–An SE(3)-Equivariant Diffusion Model for Molecule Linker Generation
    Thanh Hien Truong, Jin Hee Lee, Min Sun Yeom · 2026 · Lecture notes in electrical engineering
20. Fragment-based diffusion modeling and molecular dynamics simulation validation for the discovery of PD-L1 small-molecule inhibitors
    J Liu, Yuxing Yi, Xiaoyan Wu, Jianhuai Liang, Boping Liu, Bingfeng Wang · 2026 · Molecular Diversity
21. Structure-aware artificial intelligence for next-generation drug discovery: from protein–ligand modeling to generative biomolecular design
    Hongryul Yoon, Ri Han, Ji-Woon Kim, Yoonji Lee · 2026 · Briefings in Bioinformatics
22. FuseDiff: Symmetry-Preserving Joint Diffusion for Dual-Target Structure-Based Drug Design
    Jianliang Wu, Anjie Qiao, Zhen Wang, Zhewei Wei, Sheng Chen · 2026 · ACM SIGKDD Conference on Knowledge Discovery and Data Mining (KDD)
23. PockLigGPT: Pocket-Sequence-Conditioned Molecular Generation with GPTs and RL
    Pablo Varas Pardo, Guillermo Marcos-Ayuso, Eugenia Ulzurrun, David Rı́os Insua, Nuria Eugenia Campillo · 2026 · Journal of Chemical Information and Modeling
24. AI-Driven Drug–Target Interaction Prediction: From Data Representation to Model Design
    Jiaxuan Hu, Lianlian Wu, Song He, Xiaochen Bo, Jiang Lu · 2026 · Journal of Chemical Information and Modeling
25. Introduction to ‘AI in drug discovery at ICANN2025’
    Igor V. Tetko, Djork-Arné Clevert · 2026 · Digital Discovery
26. DockBind: A Quality-Controlled Data Set of Modeled Protein–Ligand Complexes Associated with Affinity Data
    Alberto Rovetta, Alberto Memè, Hanne Antila, Ruth Brenk · 2026 · Journal of Chemical Information and Modeling
27. BindingDB Entry 50040147: A prospective cross-screening study on G-protein-coupled receptors: lessons learned in virtual compound library design.
    BindingDB · 2013 · UC San Diego
28. BindingDB Entry 50006964: Electrostatic Complementarity as a Fast and Effective Tool to Optimize Binding and Selectivity of Protein-Ligand Complexes.
    BindingDB · 2021 · UC San Diego
29. BindingDB Entry 50007004: Why Some Targets Benefit from beyond Rule of Five Drugs.
    BindingDB · 2021 · UC San Diego