Search Results for author: Kirill Shmilovich

Found 3 papers, 3 papers with code

DiAMoNDBack: Diffusion-denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces

1 code implementation23 Jul 2023 Michael S. Jones, Kirill Shmilovich, Andrew L. Ferguson

The autoregressive generation process proceeds from the protein N-terminus to C-terminus in a residue-by-residue fashion conditioned on the C{\alpha} trace and previously backmapped backbone and side chain atoms within the local neighborhood.


DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries

1 code implementation30 Nov 2022 Kirill Shmilovich, Benson Chen, Theofanis Karaletsos, Mohammad M. Sultan

Computational models have been deployed to learn the latent binding affinities that are correlated to the sequenced count data; however, this correlation is often obfuscated by various sources of noise introduced in its complicated data-generation process.

Denoising Molecular Docking

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