Aniket Magarkar

12PUBLICATIONS
57CO-AUTHORS
Cheminformatics and quantitative structure-activity relationshipsSemi- and unsupervised learningBiomolecular modelling and designCharacterisation of biological macromoleculesComputational chemistry
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Publications (12)

|May 21, 2026
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

|Dec 10, 2025
Can AI-Predicted Complexes Teach Machine Learning to Compute Drug Binding Affinity?

Wei-Tse Hsu, Savva Grevtsev, Anna M Herz

|Apr 14, 2025
Drugit: crowd-sourcing molecular design of non-peptidic VHL binders.

Thomas Scott, Christian Alan Paul Smethurst, Yvonne Westermaier

|Feb 25, 2025
Structural basis for lipid-mediated activation of G protein-coupled receptor GPR55.

Tobias Claff, Rebecca Ebenhoch, Jörg T Kley

|Feb 08, 2025
Narrowing the gap between machine learning scoring functions and free energy perturbation using augmented data.

Ísak Valsson, Matthew T Warren, Charlotte M Deane

|Jul 02, 2024
Automated Absolute Binding Free Energy Calculation Workflow for Drug Discovery.

Benjamin Ries, Irfan Alibay, Nithishwer Mouroug Anand

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Frequent Collaborators

3 joint publications

Alex Bunker

3 joint publications

Philip C Biggin

2 joint publications

Stefano Salmaso

2 joint publications

Irfan Alibay