Hub
Pricing About
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Community Hub
  • Nodes
  • CNS MPO score
NodeNode / Manipulator

CNS MPO score

ChemAxon / Infocom JChem Calculator Plugins Other Streamable
Drag & drop
Like
Copy short link

Central Nervous System (CNS) drugs are special in the sense that they have to penetrate the Blood-Brain Barrier (BBB) in order to have any effect on their target. It is also known that they exhibit physico-chemical properties from certain ranges, forming a smaller subset in the large property space of orally available drugs. Wager and his co-researchers at Pfizer built a CNS Multiparameter Optimization (MPO) algorithm for generating a score that used 6 common physico-chemical properties (molecular weight (MW), logP, logD at pH 7.4, topological polar surface area (TPSA), the number of H-bond donors (HBD) and the pKa of the most basic center of the molecule) to build a relationship between this smaller CNS property space and CNS drug-likeness. The research revealed that CNS drugs already on the market and potential candidates show high MPO score values (so called desirability score values ≥ 4.0 on a scale between 0 and 6), making this a useful tool at the design stage to accelerate the identification of compounds with increased probability of success. Since the publication of the research the CNS MPO Score has become a generally accepted algorithm in the CNS-oriented medicinal chemistry community. Chemaxon's CNS MPO Score Predictor is able to calculate the CNS MPO score using the algorithm published by Wager et al.

Node details

Input ports
  1. Type: Table
    Data Input
    Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.
Output ports
  1. Type: Table
    Data Output
    Output table that contains CNS MPO score.

Extension

The CNS MPO score node is part of this extension:

  1. Go to item

Related workflows & nodes

  1. Go to item
  2. Go to item
  3. Go to item

No known nodes available

KNIME
Open for Innovation

KNIME AG
Talacker 50
8001 Zurich, Switzerland
  • Software
  • Getting started
  • Documentation
  • E-Learning course
  • Solutions
  • KNIME Hub
  • KNIME Forum
  • Blog
  • Events
  • Partner
  • Developers
  • KNIME Home
  • KNIME Open Source Story
  • Careers
  • Contact us
Download KNIME Analytics Platform Read more on KNIME Business Hub
© 2023 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Credits