Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets
β411Nov 16, 2023Updated 2 years ago
Alternatives and similar repositories for Pocket2Mol
Users that are interested in Pocket2Mol are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- π A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)β206Feb 12, 2023Updated 3 years ago
- Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]β112Jul 20, 2023Updated 3 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)β347Jan 10, 2024Updated 2 years ago
- A Euclidean diffusion model for structure-based drug design.β531Jun 25, 2025Updated last year
- Deep generative models of voxel grids for structure-based drug discoveryβ238Mar 10, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient β’ AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- DiffLinker: Equivariant 3D-Conditional Diffusion Model for Molecular Linker Designβ398Apr 17, 2024Updated 2 years ago
- β67Nov 28, 2023Updated 2 years ago
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Dockingβ1,576May 2, 2025Updated last year
- 3D_Molecular_Generationβ116Nov 23, 2024Updated last year
- Zero-Shot 3D Drug Design by Sketching and Generating (NeurIPS 2022)β35Oct 21, 2022Updated 3 years ago
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a proteinβ549Feb 19, 2025Updated last year
- Watvina is not all you need for docking, but with torsion, water, pharmacophore, scaffold, post-minimization functions.β74Aug 6, 2026Updated last month
- Interaction Fingerprints for protein-ligand complexes and moreβ543Updated this week
- The official implementation of DecompDiff: Diffusion Models with Decomposed Priors for Structure-Based Drug Design (ICML 2023)β72Jul 27, 2023Updated 3 years ago
- 1-Click AI Models by DigitalOcean Gradient β’ AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- β17Nov 14, 2022Updated 3 years ago
- β161Jul 31, 2025Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pocketsβ163May 14, 2025Updated last year
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.β866Updated this week
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.β463Sep 11, 2026Updated 2 weeks ago
- A deep learning framework for molecular dockingβ982Jun 29, 2026Updated 2 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Dockingβ64Mar 30, 2026Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.β256Mar 22, 2026Updated 6 months ago
- Implementation of ICLR23 paper "Molecule Generation for Target Protein Binding with Structural Motifs"β74Apr 17, 2024Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient β’ AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to π Schake,β¦β718Jul 3, 2026Updated 2 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative modelβ309Dec 23, 2025Updated 9 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"β69Dec 6, 2024Updated last year
- β80Feb 26, 2024Updated 2 years ago
- Protein-ligand structure predictionβ241Jul 31, 2025Updated last year
- Interface for AutoDock, molecule parameterizationβ388Sep 18, 2026Updated last week
- Uni-Dock: a GPU-accelerated molecular docking programβ311Jul 20, 2026Updated 2 months ago
- Novel molecules from a reference shape!β83Jan 30, 2024Updated 2 years ago
- De Novo Drug Design with RNNs and Transformersβ185Feb 19, 2026Updated 7 months ago
- GPUs on demand by Runpod - Special Offer Available β’ AdRun AI, ML, and HPC workloads on powerful cloud GPUsβwithout limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Plausibility checks for generated molecule poses.β406Sep 17, 2026Updated last week
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RBβ¦β225Mar 4, 2026Updated 6 months ago
- Pose checks for 3D Structure-based Drug Design methodsβ100Nov 3, 2024Updated last year
- β58Mar 14, 2024Updated 2 years ago
- Official repository for MolCRAFT seriesβ159Oct 27, 2025Updated 11 months ago
- List of Molecular and Material design using Generative AI and Deep Learningβ953Updated this week
- An E(3) Equivariant Variational Autoencoder for Molecular Linker Designβ52Oct 21, 2022Updated 3 years ago