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30 Commits
001. Compound data acquisition (ChEMBL).ipynb
001. Compound data acquisition (ChEMBL).ipynb
 
 
001. NPS unique compounds MCS Hierarchical clustering - Class Label.ipynb
001. NPS unique compounds MCS Hierarchical clustering - Class Label.ipynb
 
 
002. Single target ML classification-Copy1.ipynb
002. Single target ML classification-Copy1.ipynb
 
 
003. Pharmacological fingerprint construction using Bagging.ipynb
003. Pharmacological fingerprint construction using Bagging.ipynb
 
 
004. Similarity search performance evaluation.ipynb
004. Similarity search performance evaluation.ipynb
 
 
005. Clustering performance evaluation.ipynb
005. Clustering performance evaluation.ipynb
 
 
1D and 2D Descriptors RDKit.xlsx
1D and 2D Descriptors RDKit.xlsx
 
 
Drugs Raman or SERS in literature _ Paper 1.csv
Drugs Raman or SERS in literature _ Paper 1.csv
 
 
README.md
README.md
 
 
Target - Assays - Model list.xlsx
Target - Assays - Model list.xlsx
 
 

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For paper:

Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs

Citation: He, K. Pharmacological affinity fingerprints derived from bioactivity data for the identification of designer drugs. J Cheminform 14, 35 (2022). https://doi.org/10.1186/s13321-022-00607-6

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