The software functions by calculating or importing MIFs—such as steric and electrostatic potentials—on a 3D grid surrounding a set of pre-aligned molecules. It then performs fast Partial Least Squares (PLS) regression to find linear relationships between these molecular fields and measured biological activities. Key Features
For each grid point, Open3DQSAR computes two primary fields: open3dqsar
Standard PLS includes all grid points, many of which contain noise. Open3DQSAR implements . This smart variable selection algorithm identifies and discards descriptors that contribute only noise, significantly improving model predictivity. significantly improving model predictivity.
