Open3dqsar [verified] -

: Imports your molecules. Ensure they are already pre-aligned using a tool like Open3DALIGN before this step.

[Aligned Molecules Set] --> [3D Grid Generation] --> [Probe Interaction (MIFs)] | [Predictive 3D-QSAR Model] <-- [PLS Regression Analysis] <-- [Data Pre-treatment] 1. Molecular Interaction Fields (MIFs)

: You need automatic alignment, a graphical interface, or commercial support. open3dqsar

Open3DQSAR is available for free to eligible users. The project is accessible on ( open3dqsar.sourceforge.net ) and a mirror is also available on GitHub ( github.com/UnixJunkie/Open3DQSAR ). Pre-built binaries are available for all mainstream operating systems, including Windows (32/64-bit), Linux (32/64-bit), and Mac OS X (32/64-bit), making it readily accessible to a wide audience. The fully commented C source code is also provided, allowing researchers to customize the tool and implement new features to meet their specific research needs.

In a study of 124 falcipain inhibitors, Open3DQSAR processed CoMFA and CoMSIA interaction fields originally generated in SYBYL and produced models that achieved cross‑validated q² values of 0.810 for CoMFA and 0.586 for CoMSIA. The external validation gave r²_pred values of 0.946 and 0.662, respectively, confirming the robustness of the approach. Notably, the q² for CoMFA processed by Open3DQSAR was considerably higher than that obtained directly from SYBYL, indicating that the same raw fields can yield different results depending on the chemometric engine and variable selection method used. : Imports your molecules

: Users must align the dataset molecules onto a common structural template or pharmacophore core.

Instead of aligning ligands, you can align the binding site residues. Open3DQSAR then generates "pseudo-ligand" fields to predict selectivity. Open3DQSAR is available for free to eligible users

) : Assesses model accuracy on an independent external test set. Visualizing 3D-QSAR Contour Maps