PubChem3D: Shape compatibility filtering using molecular shape quadrupoles

BACKGROUND PubChem provides a 3-D neighboring relationship, which involves finding the maximal shape overlap between two static compound 3-D conformations, a computationally intensive step. It is highly desirable to avoid this overlap computation, especially if it can be determined with certainty that a conformer pair cannot meet the criteria to be a 3-D… CONTINUE READING