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Score erosion for multi objective optimization

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This workflow selects subsets of 100 molecules that are both highly active and diverse at the same time.

Used extensions & nodes

Created with KNIME Analytics Platform version 4.1.0
  • KNIME Base Chemistry Types & Nodes Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    KNIME profile image
    knime
  • KNIME Chemistry Add-Ons Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    KNIME profile image
    knime
  • KNIME Core Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    KNIME profile image
    knime
  • KNIME Math Expression (JEP) Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    KNIME profile image
    knime
  • KNIME Optimization extension Trusted extension

    KNIME AG, Zurich, Switzerland

    Version 4.1.0

    KNIME profile image
    knime
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