Class DescriptorHandlerBinarySkelSpheres

  • All Implemented Interfaces:
    DescriptorHandler<int[],​StereoMolecule>, ISimilarityCalculator<int[]>

    public class DescriptorHandlerBinarySkelSpheres
    extends AbstractDescriptorHandlerFP<StereoMolecule>
    DescriptorHandlerBinarySkelSpheres This descriptor is a binary representation of the Skeleton Spheres descriptor. The correlation with the SkeletonSpheres descriptor was calculated with R²=0.9891. Basis for the correlation were one million similartiy values calculated from 1000 RND samples from /home/korffmo1/Projects/Software/Development/VirtualScreening/data/CalibrationDataset/gpcr_ligandsAllDescriptors.dwar the fraction of 0.25 of the highest similarity values was used to calculate the Pearson correlation coefficient. Created by korffmo1 on 09.05.17.
    • Field Detail

      • VERSION

        public static final java.lang.String VERSION
    • Constructor Detail

      • DescriptorHandlerBinarySkelSpheres

        public DescriptorHandlerBinarySkelSpheres()
    • Method Detail

      • getVersion

        public java.lang.String getVersion()
      • createDescriptor

        public int[] createDescriptor​(StereoMolecule mol)
      • createDescriptorFromSkelSpheresArrayCompressed

        public static int[] createDescriptorFromSkelSpheresArrayCompressed​(byte[] arrSkelSpheres)
        Calculates a binary vector with half number of bits as fields in the original SkeletonSpheres descriptor. Th length is 512 bits. Two fields of the original SkeletonSpheres descriptor are summarized.
        Parameters:
        arrSkelSpheres -
        Returns:
      • getThreadSafeCopy

        public DescriptorHandler getThreadSafeCopy()
        Returns:
        a deep copy for parallel computing.
      • standardize

        public static double standardize​(double s)
        The parameter were derived from one million similarity scores with com.actelion.research.chem.descriptor.util.SimilarityCalibration and com.actelion.research.chem.descriptor.util.CalculateStandardsationFactorFromSimilarityMatrix
        Parameters:
        s -
        Returns:
      • correctionTS

        public static double correctionTS​(double s)