MolFlex v0.1-alpha

Basic functionality. WASD movement, ZX for vertical movement, click and drag to turn camera.

1. Input PDB ID (e.g. 4fev) and click Load PDB
2. Enter SMILES for a small molecule, for example caffeine is: CN1C=NC2=C1C(=O)N(C(=O)N2C)C
3. Click outside of text box, and place the glowing orange sphere at a binding location.
4. Toggle Lock to keep the sphere in place.
5. Click Compute

Note: Try not to click Compute too quickly. The Mac version is functional but more jittery than the Windows version. The neural network is a smaller version of the one found in our paper.

Please cite NeuralDock if you find this useful!
@article{Sha2022, doi = {10.3389/fmolb.2022.867241}, url = {https://doi.org/10.3389/fmolb.2022.867241}, year = {2022}, month = mar, publisher = {Frontiers Media {SA}}, volume = {9}, author = {Congzhou M. Sha and Jian Wang and Nikolay V. Dokholyan}, title = {{NeuralDock}: Rapid and Conformation-Agnostic Docking of Small Molecules}, journal = {Frontiers in Molecular Biosciences} }