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# Licenses of resources
Note, that some of the utilized resources might come under different liences of ththe data included in the HCASE repository ('HCASE/data/').
- ChEMBL DB version 24: [ https://chembl.gitbook.io/chembl-interface-documentation/about ] Attribution-ShareAlike 3.0 Unported (CC BY-SA 3.0) [ https://creativecommons.org/licenses/by-sa/3.0/ ]
- ChEMBL Natural Products Subset Data: Creative Commons Attribution-ShareAlike 3.0 Unported License [ https://creativecommons.org/licenses/by-sa/3.0/ ]
- DrugBank 5.0.9: Creative Common’s Attribution-NonCommercial 4.0 International License [ https://www.drugbank.ca/releases/5-0-9 , https://creativecommons.org/licenses/by-nc/4.0/legalcode ]
- CANVASS: Creative Commons Attribution 4.0 International Public License CC-BY 4.0 International [ https://creativecommons.org/licenses/by/4.0/legalcode.txt ]
# Annotation and license related remarks of input and generated datasets:
data/app_drugbank_all_embedding_coords_natprod_bms.tab HCASE embedding of DrugBank approved drugs in NatProd scaffold space at every PHC-order value. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
data/app_drugbank_into_hc_natprod_bms_ord_2_dim_2.tab HCASE embedding of DrugBank approved drugs in NatProd scaffold space using PHC-2. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
data/app_drugbank_into_hc_natprod_bms_ord_3_dim_2.tab HCASE embedding of DrugBank approved drugs in NatProd scaffold space using PHC-3. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
data/app_drugbank_into_hc_natprod_bms_ord_4_dim_2.tab HCASE embedding of DrugBank approved drugs in NatProd scaffold space using PHC-4. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
data/app_drugbank_into_hc_natprod_bms_ord_5_dim_2.tab HCASE embedding of DrugBank approved drugs in NatProd scaffold space using PHC-5. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
data/app_drugs_drugbank_all_knn_5.tab Similarity matrix of 5 randomly selected query molecules from DrugBank dataset others molecules DrugBank dataset, sorted by decreasing order of similarity. Derivative work of DrugBank dataset.
data/app_drugs_drugbank_all_not_nn_5.tab 25 randomly selected molecules from DrugBank approved drugs dataset. Derivative work of DrugBank dataset.
data/app_drugs_drugbank_chembl_24_1_bms_ord_2_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-2. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/app_drugs_drugbank_chembl_24_1_bms_ord_3_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-3. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/app_drugs_drugbank_chembl_24_1_bms_ord_4_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-4. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/app_drugs_drugbank_chembl_24_1_bms_ord_5_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-5. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/app_drugs_drugbank_chembl_24_1_bms_ord_6_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-6. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/app_drugs_drugbank_chembl_24_1_bms_ord_7_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-7. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/app_drugs_drugbank_chembl_24_1_bms_ord_8_dim_2.tab HCASE embedding of DrugBank approved drugs in ChEMBL (24.1) scaffold space using PHC-8. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_all_embedding_coords_chembl_24_1_bms.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space at every PHC-order value. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_all_embedding_coords_natprod_bms.tab HCASE embedding of CANVASS compounds in NatProd scaffold space at every PHC-order value. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/canvass_chembl_24_1_bms_ord_2_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-2. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_chembl_24_1_bms_ord_3_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-3. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_chembl_24_1_bms_ord_4_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-4. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_chembl_24_1_bms_ord_5_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-5. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_chembl_24_1_bms_ord_6_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-6. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_chembl_24_1_bms_ord_7_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-7. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_chembl_24_1_bms_ord_8_dim_2.tab HCASE embedding of CANVASS compounds in ChEMBL (24.1) scaffold space using PHC-8. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/canvass_into_hc_natprod_bms_ord_2_dim_2.tab HCASE embedding of CANVASS compounds in NatProd scaffold space using PHC-2. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/canvass_into_hc_natprod_bms_ord_3_dim_2.tab HCASE embedding of CANVASS compounds in NatProd scaffold space using PHC-3. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/canvass_into_hc_natprod_bms_ord_4_dim_2.tab HCASE embedding of CANVASS compounds in NatProd scaffold space using PHC-4. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/canvass_into_hc_natprod_bms_ord_5_dim_2.tab HCASE embedding of CANVASS compounds in NatProd scaffold space using PHC-5. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/chebyshev_stat_full.tab Correlation statistics of rank-order and Chebyshev-distances of all embeddings (both compound libraries in both scaffolds spaces). CC-BY 4.0 International
data/chebyshev_stat.tab Correlation statistics of rank-order and Chebyshev-distances of DrugBank dataset embedding in the two scaffold spaces. CC-BY 4.0 International
data/cherrypicked_scaffolds.tab Cherry-picked scaffolds from ChEMBL 24.1 dataset. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_all_embedding_coords_chembl_24_1_bms.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds at every PHC order value. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_2_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-2. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_3_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-3. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_4_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-4. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_5_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-5. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_6_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-6. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_7_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-7. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/cp_scaffolds_chembl_24_1_bms_ord_8_dim_2.tab HCASE embedding of cherry-picked ChEMBL 24.1 scaffolds using PHC-8. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/hc_space.tab HCASE space defined by the coordinates of ChEMBL 24.1 scaffolds. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/knn_coords_app_drugs_drugbank_chembl_24_1_bms.tab HCASE embedding of DrugBank molecules in ChEMBL 24.1 scaffolds space at every PHC order value, highlighting the 5 randomly selected query molecules and their 5 nearest neighbors. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/lo_orig_tsne_perplexity_10.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=10. Coordinates of only the 5 randomly selected molecules and their 5 nearest neughbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/lo_orig_tsne_perplexity_20.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=20. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/lo_orig_tsne_perplexity_30.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=30. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/lo_orig_tsne_perplexity_35.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=35 (not used in analysis). Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/lo_orig_tsne_perplexity_40.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=40. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/lo_orig_tsne_perplexity_50.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=50. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/lo_orig_tsne_perplexity_5.tab Original t-SNE embedding of a 90% subset of DrugBank molecules (merged with some other highlighted molecules) at perplexity=5. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/natprod_hc_space.tab HCASE space defined by the coordinates of NatProd scaffolds. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/orig_tsne_perplexity_10.tab Original t-SNE embedding of DrugBank molecules at perplexity=10. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/orig_tsne_perplexity_20.tab Original t-SNE embedding of DrugBank molecules at perplexity=20. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/orig_tsne_perplexity_30.tab Original t-SNE embedding of DrugBank molecules at perplexity=30. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/orig_tsne_perplexity_35.tab Original t-SNE embedding of DrugBank molecules at perplexity=35 (not used in analysis). Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/orig_tsne_perplexity_40.tab Original t-SNE embedding of DrugBank molecules at perplexity=40. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/orig_tsne_perplexity_50.tab Original t-SNE embedding of DrugBank molecules at perplexity=50. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/orig_tsne_perplexity_5.tab Original t-SNE embedding of DrugBank molecules at perplexity=5. Coordinates of only the 5 randomly selected molecules and their 5 nearest neighbors from the DrugBank dataset. Derivative work of DrugBank dataset.
data/PUB_KNIME_PrepChEMBL_Workflow_Generated_Scaffold_Table.tab.csv Input CheMBL 24.1 Bemis-Murcko Scaffolds. Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/quantified_overlaps.tab Quantified overlap results of the embedding of CANVASS and DrugBank datasets in NatProd scaffolds spaces. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
data/rnd_5_app_drugs_drugbank_knn_5.tab Randomly selected 5 query molecules and their 5 nearest neighbors from DrugBank approved drugs dataset. Derivative work of DrugBank dataset.
data/scaffolds_chembl_24.tab Symlink to data/PUB_KNIME_PrepChEMBL_Workflow_Generated_Scaffold_Table.tab.csv Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/similarity_app_drugs_drugbank_all_not_nn_5.tab Similarity matrix of 25 randomly selected query molecules from DrugBank dataset vs. their 5 nearest neighborsin DrugBank dataset, sorted by decreasing order of similarity. Derivative work of DrugBank dataset.
data/STD_drugbank_approved_structures_v5.txt Input datafile of DrugBank approved drugs. Derivative work of DrugBank dataset.
data/STD_FINAL_20170525_ML_CANVASS_deduplicated.txt Input datafile of CANVASS molecules. CC-BY 4.0 International
data/STD_ML_ChEMBL23_NatProd_10132017.txt Input datafile of ChEMBL 23 NatProd molecules. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
data/tsne_per_10.tab Embedding of DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=10. Coordinates only of th 5 randomly selected molecules and their 5 nearest neighbors from DrugBank dataset. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/tsne_per_20.tab Embedding of DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=20. Coordinates only of th 5 randomly selected molecules and their 5 nearest neighbors from DrugBank dataset. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/tsne_per_30.tab Embedding of DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=30. Coordinates only of th 5 randomly selected molecules and their 5 nearest neighbors from DrugBank dataset. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/tsne_per_40.tab Embedding of DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=40. Coordinates only of th 5 randomly selected molecules and their 5 nearest neighbors from DrugBank dataset. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/tsne_per_50.tab Embedding of DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=50. Coordinates only of th 5 randomly selected molecules and their 5 nearest neighbors from DrugBank dataset. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/tsne_per_5.tab Embedding of DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=5. Coordinates only of th 5 randomly selected molecules and their 5 nearest neighbors from DrugBank dataset. Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
data/tsne_embedding_coords_all_cmpd_lo_orig_tsne_perplexity_10.tab Embedding of 90% subset (merged with other highlighted molecules) DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=10. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_lo_orig_tsne_perplexity_20.tab Embedding of 90% subset (merged with other highlighted molecules) DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=20. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_lo_orig_tsne_perplexity_30.tab Embedding of 90% subset (merged with other highlighted molecules) DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=30. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_lo_orig_tsne_perplexity_40.tab Embedding of 90% subset (merged with other highlighted molecules) DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=40. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_lo_orig_tsne_perplexity_50.tab Embedding of 90% subset (merged with other highlighted molecules) DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=50. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_lo_orig_tsne_perplexity_5.tab Embedding of 90% subset (merged with other highlighted molecules) DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=5. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_orig_tsne_perplexity_10.tab Embedding of all DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=10. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_orig_tsne_perplexity_20.tab Embedding of all DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=20. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_orig_tsne_perplexity_30.tab Embedding of all DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=30. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_orig_tsne_perplexity_40.tab Embedding of all DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=40. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_orig_tsne_perplexity_50.tab Embedding of all DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=50. Derivative work of DrugBank dataset.
data/tsne_embedding_coords_all_cmpd_orig_tsne_perplexity_5.tab Embedding of all DrugBank molecules with the help of Scaffold-tSNE method in ChEMBL 24.1 scaffold space at perplexity=5. Derivative work of DrugBank dataset.
plots/aggregated_hm/hm_canvass_natprod_ord_5_dim_2.png Heatmap: number of molecules associated with a specific coordinate in the HCASE embedded space aggregated, cells colored accordingly. Embedding: CANVASS molecules in NatProd scaffolds spaces. Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/aggregated_hm/hm_drugbank_natprod_ord_5_dim_2.png Heatmap: number of molecules associated with a specific coordinate in the HCASE embedded space aggregated, cells colored accordingly. Embedding: DrugBank molecules in NatProd scaffolds spaces. Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/app_drugbank_into_hc_natprod_bms_ord_2_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/app_drugbank_into_hc_natprod_bms_ord_3_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/app_drugbank_into_hc_natprod_bms_ord_4_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/app_drugbank_into_hc_natprod_bms_ord_5_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_2_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_3_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_4_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_5_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_6_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_7_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_chembl_24_1_bms_ord_8_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/canvass_into_hc_natprod_bms_ord_2_dim_2.png Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/canvass_into_hc_natprod_bms_ord_3_dim_2.png Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/canvass_into_hc_natprod_bms_ord_4_dim_2.png Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/canvass_into_hc_natprod_bms_ord_5_dim_2.png Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_2_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_3_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_4_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_5_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_6_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_7_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_chembl_bms_ord_8_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_natrpod_ord_2_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_natrpod_ord_3_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_natrpod_ord_4_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/comparative_embeddings/dual_canvass_drugbank_natrpod_ord_5_dim_2.png Derivative work of DrugBank and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_2_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_3_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_4_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_5_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_6_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_7_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/cp_scaffolds/cp_scaffolds_chembl_24_1_bms_ord_8_dim_2.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_2_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_3_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_4_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_5_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_6_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_7_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/knn_5_app_drugs_drugbank_chembl_24_1_bms_ord_8_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_2_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_3_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_4_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_5_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_6_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_7_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/not_nn_app_drugbank_chembl_24_1_bms_ord_8_dim_2.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/knn/molecules/knn_molpanel_1.png Derivative work of DrugBank dataset.
plots/knn/molecules/knn_molpanel_2.png Derivative work of DrugBank dataset.
plots/knn/molecules/knn_molpanel_3.png Derivative work of DrugBank dataset.
plots/knn/molecules/knn_molpanel_4.png Derivative work of DrugBank dataset.
plots/knn/molecules/knn_molpanel_5.png Derivative work of DrugBank dataset.
plots/knn/molecules/not_nn_molpanel.png Derivative work of DrugBank dataset.
plots/tsne/lo_orig_tsne_perplexity_10.png Derivative work of DrugBank dataset.
plots/tsne/lo_orig_tsne_perplexity_20.png Derivative work of DrugBank dataset.
plots/tsne/lo_orig_tsne_perplexity_30.png Derivative work of DrugBank dataset.
plots/tsne/lo_orig_tsne_perplexity_40.png Derivative work of DrugBank dataset.
plots/tsne/lo_orig_tsne_perplexity_50.png Derivative work of DrugBank dataset.
plots/tsne/lo_orig_tsne_perplexity_5.png Derivative work of DrugBank dataset.
plots/tsne/orig_tsne_perplexity_10.png Derivative work of DrugBank dataset.
plots/tsne/orig_tsne_perplexity_20.png Derivative work of DrugBank dataset.
plots/tsne/orig_tsne_perplexity_30.png Derivative work of DrugBank dataset.
plots/tsne/orig_tsne_perplexity_40.png Derivative work of DrugBank dataset.
plots/tsne/orig_tsne_perplexity_50.png Derivative work of DrugBank dataset.
plots/tsne/orig_tsne_perplexity_5.png Derivative work of DrugBank dataset.
plots/tsne/tsne_10.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_20.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_30.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_40.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_50.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_5.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_knn_perplexity_10.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_knn_perplexity_20.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_knn_perplexity_30.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_knn_perplexity_40.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_knn_perplexity_50.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/tsne/tsne_knn_perplexity_5.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure1.png Derivative work of DrugBank dataset.
plots/main_text_edited_figures/Figure1.xcf Derivative work of DrugBank dataset.
plots/main_text_edited_figures/Figure2.png Derivative work of DrugBank dataset.
plots/main_text_edited_figures/Figure2.xcf Derivative work of DrugBank dataset.
plots/main_text_edited_figures/Figure3.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure3.xcf Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure4.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure4.xcf Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure5.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure5.xcf Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure6.png Derivative work of DrugBank, ChEMBL scaffolds (ChEMBL v24_1) and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/main_text_edited_figures/Figure6.xcf Derivative work of DrugBank, ChEMBL scaffolds (ChEMBL v24_1) and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/main_text_edited_figures/Figure7.png Derivative work of DrugBank, ChEMBL scaffolds (ChEMBL v24_1) and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/main_text_edited_figures/Figure7.xcf Derivative work of DrugBank, ChEMBL scaffolds (ChEMBL v24_1) and ChEMBL Natural Products (ChEMBL v23) datasets.
plots/main_text_edited_figures/Figure8.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/Figure8.xcf Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS1.png Derivative work of DrugBank dataset.
plots/main_text_edited_figures/FigureS1.xcf Derivative work of DrugBank dataset.
plots/main_text_edited_figures/FigureS2.png Derivative work of DrugBank dataset.
plots/main_text_edited_figures/FigureS2.xcf Derivative work of DrugBank dataset.
plots/main_text_edited_figures/FigureS3.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS3.xcf Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS4.png Derivative work of DrugBank dataset.
plots/main_text_edited_figures/FigureS5.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS5.xcf Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS6.png Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/main_text_edited_figures/FigureS6.xcf Derivative work of ChEMBL Natural Products (ChEMBL v23) datasets.
plots/main_text_edited_figures/FigureS7.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS7.xcf Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS8.png Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS8.xcf Derivative work of ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS9.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/FigureS9.xcf Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/GraphicalAbstract.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/main_text_edited_figures/GraphicalAbstract.xcf Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/Algorithm_a.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/Algorithm_b.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/Algorithm_c.png Derivative work of DrugBank and ChEMBL scaffolds (ChEMBL v24_1) datasets.
plots/si_rank_corr_canvass_emb_hcase_chembl_24_1_bms_dim_2.png Derivative work of all input datasets.
plots/si_rank_corr_canvass_emb_hcase_natprod_hm.png Derivative work of all input datasets.
plots/si_rank_corr_drugs_emb_hcase_chembl.png Derivative work of all input datasets.
plots/si_rank_corr_drugs_emb_hcase_natprod_hm.png Derivative work of all input datasets.