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Medicinal_​chemistry_​filters_​v0_​21

Input SDF reader MEDICINAL CHEMISTRY FILTERS FOR DRUG DESIGN Authors: Sebastjan Kralj & Marko JukičDetailed information on filters and citation: https://www.mdpi.com/1422-0067/23/10/5727 Preparation meta-nodeIncludes removal of missing compounds,calculations of descriptors, SMILES generator,salt-stripping and calculation of fingerprints. DRUG-LIKENESS BLOOD BRAIN BARRIERPERMEABILITY LEAD LIKENESS FUNCTIONAL GROUP FILTERS BIO-AVAILABILITY DRAG DESIRED NODES HERE WRITE FILTERED COMPOUNDS PPI INHBITORS The filters can be started andtested using this ZINC testsample set Coarse filters NOT DONEZINC databse testsetNOT DONEPASSFAIL Fichert filter SDF Reader SDF Reader Palm- Orallybioavailable PALM- Strictlyorally bioavailable REOS functionalgrup filter REOS propertyfilter Aggregators filter Lipinskis rule of 5 Rule of 3 filter Rule-of-4 filter Veber filter Mozziconacci filter Egan filter Van de Waterbeemd Murcko filter Ghose filter Oprea filterLead-likeness Preparationmeta-node Oprea - HighDrug Likeness SDF Writer SDF Writer PAINS filter Remove non-CHNOPS MW 300-800 Da Input SDF reader MEDICINAL CHEMISTRY FILTERS FOR DRUG DESIGN Authors: Sebastjan Kralj & Marko JukičDetailed information on filters and citation: https://www.mdpi.com/1422-0067/23/10/5727 Preparation meta-nodeIncludes removal of missing compounds,calculations of descriptors, SMILES generator,salt-stripping and calculation of fingerprints. DRUG-LIKENESS BLOOD BRAIN BARRIERPERMEABILITY LEAD LIKENESS FUNCTIONAL GROUP FILTERS BIO-AVAILABILITY DRAG DESIRED NODES HERE WRITE FILTERED COMPOUNDS PPI INHBITORS The filters can be started andtested using this ZINC testsample set Coarse filters NOT DONEZINC databse testsetNOT DONEPASSFAIL Fichert filter SDF Reader SDF Reader Palm- Orallybioavailable PALM- Strictlyorally bioavailable REOS functionalgrup filter REOS propertyfilter Aggregators filter Lipinskis rule of 5 Rule of 3 filter Rule-of-4 filter Veber filter Mozziconacci filter Egan filter Van de Waterbeemd Murcko filter Ghose filter Oprea filterLead-likeness Preparationmeta-node Oprea - HighDrug Likeness SDF Writer SDF Writer PAINS filter Remove non-CHNOPS MW 300-800 Da

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Created by: kralj
Created at: 2021-06-23
On NodePit since: 2023-04-18
Last update: 2024-04-18
Created with KNIME version: v4.7.0

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