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CNS MPO

Calculate CNS MPO score based on our descriptor data and our algorithm properties transformation (T0) weight more desirable range (T0 = 1.0) less desirable range (T0 = 0.0)ClogP monotonic decreasing 1.0 ClogP <= 3 ClogP > 5ClogD monotonic decreasing 1.0 ClogD <= 2 ClogD > 4MW monotonic decreasing 1.0 MW <= 360 MW > 500TPSA hump function 1.0 40 < TPSA <= 90 TPSA <= 20; TPSA > 120HBD monotonic decreasing 1.0 HBD <= 0.5 HBD > 3.5pKa monotonic decreasing 1.0 pKa <= 8 pKa > 10Data can be accessed as supplementary material at https://pubs.acs.org/doi/10.1021/cn100008cMoving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike PropertiesTravis T. Wager*, Xinjun Hou, Patrick R. Verhoest, and Anabella VillalobosACS Chem. Neurosci. 2010, 1, 6, 435–449Publication Date: March 25, 2010 Use the cactus web service to retrieveSMILES from names Calculate descriptors with RDKit (LogP, TPSA, MW and HBD) Calculate the CNS MPO score based on their descriptor data and our algorithm Data from supplementary material create URLrenamed test datafilter out published transformed valuesfilter out candidate moleculesRead in data with pKa and logDjoin data to allow comparison beteween the 3 different CNS MPO scoresrow filter, colum filter, renameexclude data with missing values, filter duplicatesfilter and rename columns, round double Excel Reader GET Request String Manipulation Column Rename Joiner Round Double Math Formula RDKit DescriptorCalculation Column Filter Row Filter Molecule Type Cast Joiner RDKit Canon SMILES CSV Reader DuplicateRow Filter Column Filter CNS MPO Column Filter Joiner CNS MPO data cleaning data cleaning data cleaning Resultsvisualization Calculate CNS MPO score based on our descriptor data and our algorithm properties transformation (T0) weight more desirable range (T0 = 1.0) less desirable range (T0 = 0.0)ClogP monotonic decreasing 1.0 ClogP <= 3 ClogP > 5ClogD monotonic decreasing 1.0 ClogD <= 2 ClogD > 4MW monotonic decreasing 1.0 MW <= 360 MW > 500TPSA hump function 1.0 40 < TPSA <= 90 TPSA <= 20; TPSA > 120HBD monotonic decreasing 1.0 HBD <= 0.5 HBD > 3.5pKa monotonic decreasing 1.0 pKa <= 8 pKa > 10Data can be accessed as supplementary material at https://pubs.acs.org/doi/10.1021/cn100008cMoving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike PropertiesTravis T. Wager*, Xinjun Hou, Patrick R. Verhoest, and Anabella VillalobosACS Chem. Neurosci. 2010, 1, 6, 435–449Publication Date: March 25, 2010 Use the cactus web service to retrieveSMILES from names Calculate descriptors with RDKit (LogP, TPSA, MW and HBD) Calculate the CNS MPO score based on their descriptor data and our algorithm Data from supplementary material create URLrenamed test datafilter out published transformed valuesfilter out candidate moleculesRead in data with pKa and logDjoin data to allow comparison beteween the 3 different CNS MPO scoresrow filter, colum filter, renameexclude data with missing values, filter duplicatesfilter and rename columns, round double Excel Reader GET Request String Manipulation Column Rename Joiner Round Double Math Formula RDKit DescriptorCalculation Column Filter Row Filter Molecule Type Cast Joiner RDKit Canon SMILES CSV Reader DuplicateRow Filter Column Filter CNS MPO Column Filter Joiner CNS MPO data cleaning data cleaning data cleaning Resultsvisualization

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Created by: alice.krebs
Created at: 2022-01-05
On NodePit since: 2023-09-08
Last update: 2024-12-17
Created with KNIME version: v4.5.2

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