Welcome to Organometallics Chemical Space!

Coded by Galymzhan Moldagulov (Grad student @ IBS-CARS & UNIST, KR)

Acknowledgements:

Big shoutout to Ph.D. Yaroslav Sobolev (IBS-CARS, KR) for teaching me how embeddings of multi-dimensional space work, Junren Li (PKU, CN) for his guidance with Faerun, as well as Sanzhar Nurgaliyev (NU, KZ), and Assanali Salem (UNIST, KR) for their help!

Organometallic Space (Click to Open)

You can easily:

• explore chemical space in the interactive Faerun map;
• search complexes by their CSD code;
• switch between color schemes in the plot legend;
• look at 3D structures of individual complexes (e.g. WAXGAG, KIPBAP and AGUZAD).

Methods:

• Sampled 10-108k mononuclear organometallic complexes from tmQM dataset and CSD ^{[1, 2]};
• Vectorized molecules were embedded/projected into 2D TMAP representation ^[3];
• Molecules were vectorized by MHFP (MinHash Fingerprint)^[4];
• Chemical space was visualized with interactive Faerun module ^[5];
• Visualization of individual molecules in various 3D representations was impleted using 3Dmol.js ^[6].

References:

1. J. Chem. Inf. Model. 2020, 60, 12, 6135–6146;
2. Acta Cryst. 2016, B72, 171-179;
3. J. Cheminform., 2018, 12, 12;
4. J. Cheminform., 2018, 10, 66;
5. Bioinformatics, 2018, 34, 8, 1433–1435;
6. Bioinformatics, 2015, 31, 8, 1322–1324.