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Searched refs:PAINS (Results 1 – 24 of 24) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FilterCatalog/
H A Dupdate_pains.py138 PAINS = {} variable
143 PAINS[name] = smiles
147 PAINS_A.append((n, PAINS[n]))
148 del PAINS[n]
151 PAINS_B.append((n, PAINS[n]))
152 del PAINS[n]
155 PAINS_C.append((n, PAINS[n]))
156 del PAINS[n]
157 assert not PAINS
H A DFilterCatalog.h49 PAINS = PAINS_A | PAINS_B | PAINS_C, enumerator
55 ALL = PAINS | BRENK | NIH | ZINC
H A DREADME4 * PAINS - Pan assay interference patterns. These are separated into three
7 Interference Compounds (PAINS) from Screening Libraries and for Their
52 // Does a PAINS filter hit?
H A DFilters.cpp.in650 // Pan Assay Interference Compounds (PAINS) from Screening Libraries and for
653 // # Scope: PAINS filters (family A)
664 "Interference Compounds (PAINS) from Screening Libraries and for Their "
667 {"Scope", "PAINS filters (family A)"}};
674 // Pan Assay Interference Compounds (PAINS) from Screening Libraries and for
677 // # Scope: PAINS filters (family B)
693 "Interference Compounds (PAINS) from Screening Libraries and for Their "
696 {"Scope", "PAINS filters (family B)"},
704 // Pan Assay Interference Compounds (PAINS) from Screening Libraries and for
707 // # Scope: PAINS filters (family C)
[all …]
/dports/cad/alliance/alliance/src/pat/src/
H A Dpat_getusage.c101 ins_pnt = seq_pnt->PAINS;
104 ptuse->PAINS++;
H A Dphl.h26 unsigned int PAINS ; /* # of inspected instances */ member
H A Dpat_addpaseq.c63 ptseq->PAINS = NULL ;
H A Dpat.h88 struct pains *PAINS ; /* inspected instances */ member
H A Dpat_decl_y.y375 PAT_SEQPNT->PAINS = (struct pains *) reverse ((struct chain *)PAT_INSPNT);
H A Dpat_debug.c145 pnt [pains_DFN].dat = paseq_pnt->PAINS ;
/dports/cad/alliance/alliance/src/xpat/src/
H A DXPT_pat.c166 while ( Sequence->PAINS != (pains_list *)0 )
168 PaIns = Sequence->PAINS;
169 Sequence->PAINS = PaIns->NEXT;
/dports/science/rdkit/rdkit-Release_2021_03_5/Contrib/NIBRSubstructureFilters/
H A DREADME.md52 …New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Li…
54 3. Capuzzi, S. J.; Muratov, E. N.; Tropsha, A. Phantom PAINS: Problems with the Utility of Alerts f…
56 4. Baell, J. B.; Nissink, J. W. M. Seven Year Itch: Pan-Assay Interference Compounds (PAINS) in 201…
58 …. J.; Cummins, D. J.; Brunavs, M. Investigating the Behavior of Published PAINS Alerts Using a Pha…
H A DSubstructureFilter_HitTriaging_wPubChemExamples.csv51 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
113 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
114 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
120 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
129 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
202 …(=O)-,:[#7R1]-,:[#7R1]=,:[#6R2]23",1,0,ANNOTATION,0,0,schorpp,"related to PAINS filter, identify p…
226 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
227 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
228 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
373 …New substructure filters for removal of pan assay interference compounds (PAINS) from screening li…
[all …]
/dports/science/rdkit/rdkit-Release_2021_03_5/Data/Pains/
H A DREADME.md2 Saubern, S., Guha, R. & Baell, J. B. KNIME Workflow to Assess PAINS
/dports/cad/alliance/alliance/src/asimut/src/
H A Dvh_simulad.c694 tmp_pains->NEXT = pt_paseq->PAINS;
695 pt_paseq->PAINS = pt_pains;
H A Dvh_lspec.c1228 pt_pains = pt_paseq->PAINS;
H A Dvh_debug.c571 pnt [pains_DFN].dat = paseq_pnt->PAINS;
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FilterCatalog/Wrap/
H A Drough_test.py129 (FilterCatalogParams.FilterCatalogs.PAINS, 409 + 16 + 55))
152 FilterCatalogParams.FilterCatalogs.PAINS]:
H A DFilterCatalog.cpp483 .value("PAINS", FilterCatalogParams::PAINS) in wrap()
/dports/science/py-oddt/oddt-0.7/docs/
H A Dindex.rst344 2. Filtering ligands using Lipinski RO5 and PAINS. Afterwards dock with Autodock Vina:
/dports/science/py-oddt/oddt-0.7/oddt/filter/
H A Dpains.smarts1 # Smarts patterns converted from original PAINS paper by Rajarshi Guha [http://blog.rguha.net/?p=85…
/dports/science/rdkit/rdkit-Release_2021_03_5/
H A DReleaseNotes.md3000 - PAINS filters update fails when old Python is installed
3567 - RDKit learns how to filter PAINS/BRENK/ZINC/NIH via FilterCatalog
3573 - Update PAINS smarts to validated set. Always use mergeQueryHs when reading Smarts
3575 - Add a curated set of PAINS filters to the RDKit
/dports/games/connectagram/connectagram-1.2.11/data/en/
H A Dwords44746 PAINS
/dports/games/connectagram/connectagram-1.2.11/data/fr/
H A Dwords85014 PAINS