Kirill Shmilovich

6PUBLICATIONS
2CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsBioinformatic methods developmentComputational modelling and simulation in earth sciencesComputational chemistryTheoretical quantum chemistry
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Publications (6)

|Apr 13, 2026
Struct2Query: Structure-Guided Virtual Screening via Composite-Molecule ROCS Queries Derived from Protein Pocket Similarity.

Kirill Shmilovich, Patricia Suriana, Vishnu Sresht

|Oct 31, 2023
DiAMoNDBack: Diffusion-Denoising Autoregressive Model for Non-Deterministic Backmapping of Cα Protein Traces.

Michael S Jones, Kirill Shmilovich, Andrew L Ferguson

|Apr 20, 2023
DEL-Dock: Molecular Docking-Enabled Modeling of DNA-Encoded Libraries.

Kirill Shmilovich, Benson Chen, Theofanis Karaletsos

|Apr 10, 2023
Girsanov Reweighting Enhanced Sampling Technique (GREST): On-the-Fly Data-Driven Discovery of and Enhanced Sampling in Slow Collective Variables.

Kirill Shmilovich, Andrew L Ferguson

|Nov 23, 2022
Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution.

Kirill Shmilovich, Marc Stieffenhofer, Nicholas E Charron

|Sep 19, 2022
Orbital Mixer: Using Atomic Orbital Features for Basis-Dependent Prediction of Molecular Wavefunctions.

Kirill Shmilovich, Devin Willmott, Ivan Batalov

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Frequent Collaborators

2 joint publications

Andrew L Ferguson

1 joint publications

Benson Chen