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MOESM6 of Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics
Additional file 6. Reaction template output for the RMG database analysis.
DataCite Commons2020-08-30 更新120
Is it feasible to use AI-based drug design methods in the process of generating effective COVID-19 inhibitors? A validation study using molecular docking, molecular simulation, and pharmacophore methods
Although the COVID-19 pandemic has been brought under control to some extent globally, there is still debate in the industry about the feasibility of using artificial intelligence (AI) to generate COV
DataCite Commons2025-11-12 更新50
GuacaMol Training SMILES
Training partition of dataset for the GuacaMol de novo design benchmarks. This is a subset of molecules extracted from ChEMBL 24. For more information see https://www.ebi.ac.uk/chembl/
Figshare2018-11-20 更新20
BindingDB Entry 50022332: Entry into a new class of protein kinase inhibitors by pseudo ring design.
Small molecule binding data for protein AKT/p21CIP1, AXL receptor tyrosine kinase, Cyclin-dependent kinase 2, Ephrin type-B receptor 4 (EphB4), Epidermal growth factor receptor, Fibroblast growth fact
Mendeley Data2024-03-27 更新80
The binding free energy by MMGBSA (kJ/mol).
The binding free energy by MMGBSA (kJ/mol).
NIAID Data Ecosystem50
