medical-10

Blind Docking

3260 papers • 126 benchmarks • 313 datasets

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Benchmarks

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PDBBind

PDBbind

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Most implemented papers

DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking

Bowen Jing, T. Jaakkola, R. Barzilay, Hannes Stärk, Gabriele Corso•Mon Oct 03 2022

DiffDock is developed, a diffusion generative model over the non-Euclidean manifold of ligand poses, which maintains significantly higher precision than previous methods and has fast inference times and provides confidence estimates with high selective accuracy.

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EquiBind: Geometric Deep Learning for Drug Binding Structure Prediction

T. Jaakkola, R. Barzilay, O. Ganea, Hannes Stärk, L. Pattanaik•Sun Feb 06 2022

A novel and fast fine-tuning model that adjusts torsion angles of a ligand's rotatable bonds based on closed-form global minima of the von Mises angular distance to a given input atomic point cloud, avoiding previous expensive differential evolution strategies for energy minimization.

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