- Home
- Search Results
- Page 1 of 1
Search for: All records
-
Total Resources2
- Resource Type
-
0001000001000000
- More
- Availability
-
20
- Author / Contributor
- Filter by Author / Creator
-
-
Bhadra-Lobo, Siddharth (2)
-
Derevyanko, Georgy (1)
-
Lamoureux, Guillaume (1)
-
#Tyler Phillips, Kenneth E. (0)
-
#Willis, Ciara (0)
-
& Abreu-Ramos, E. D. (0)
-
& Abramson, C. I. (0)
-
& Abreu-Ramos, E. D. (0)
-
& Adams, S.G. (0)
-
& Ahmed, K. (0)
-
& Ahmed, Khadija. (0)
-
& Aina, D.K. Jr. (0)
-
& Akcil-Okan, O. (0)
-
& Akuom, D. (0)
-
& Aleven, V. (0)
-
& Andrews-Larson, C. (0)
-
& Archibald, J. (0)
-
& Arnett, N. (0)
-
& Arya, G. (0)
-
& Attari, S. Z. (0)
-
- Filter by Editor
-
-
& Spizer, S. M. (0)
-
& . Spizer, S. (0)
-
& Ahn, J. (0)
-
& Bateiha, S. (0)
-
& Bosch, N. (0)
-
& Brennan K. (0)
-
& Brennan, K. (0)
-
& Chen, B. (0)
-
& Chen, Bodong (0)
-
& Drown, S. (0)
-
& Ferretti, F. (0)
-
& Higgins, A. (0)
-
& J. Peters (0)
-
& Kali, Y. (0)
-
& Ruiz-Arias, P.M. (0)
-
& S. Spitzer (0)
-
& Sahin. I. (0)
-
& Spitzer, S. (0)
-
& Spitzer, S.M. (0)
-
(submitted - in Review for IEEE ICASSP-2024) (0)
-
-
Have feedback or suggestions for a way to improve these results?
!
Note: When clicking on a Digital Object Identifier (DOI) number, you will be taken to an external site maintained by the publisher.
Some full text articles may not yet be available without a charge during the embargo (administrative interval).
What is a DOI Number?
Some links on this page may take you to non-federal websites. Their policies may differ from this site.
-
SE3Lig: SE(3)-equivariant CNNs for the reconstruction of cofactors and ligands in protein structuresBhadra-Lobo, Siddharth (, Proceedings of NeurIPS "Machine Learning in Structural Biology” workshop)Protein structure prediction algorithms such as AlphaFold2 and ESMFold have dramatically increased the availability of high-quality models of protein structures. Because these algorithms predict only the structure of the protein itself, there is a growing need for methods that can rapidly screen protein structures for ligands. Previous work on similar tasks has shown promise but is lacking scope in the classes of atoms predicted and can benefit from the recent architectural developments in convolutional neural networks (CNNs). In this work, we introduce SE3Lig, a model for semantic in-painting of small molecules in protein structures. Specifically, we report SE(3)-equivariant CNNs trained to predict the atomic densities of common classes of cofactors (hemes, flavins, etc.) and the water molecules and inorganic ions in their vicinity. While the models are trained on high-resolution crystal structures of enzymes, they perform well on structures predicted by AlphaFold2, which suggests that the algorithm correctly represents cofactor-binding cavities.more » « less
An official website of the United States government
