Learning Structure-based Pocket Representations for Protein-Ligand Interaction Prediction
☆35Aug 17, 2023Updated 2 years ago
Alternatives and similar repositories for PocketAnchor
Users that are interested in PocketAnchor are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- FeatureDock is a protein-ligand docking software guided by physicochemical feature-based local environment learning using Transformer☆39Oct 9, 2024Updated last year
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated 2 months ago
- ☆13May 26, 2022Updated 3 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 9 months ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Clustering of SES virtual probes for pocket generation and ranking via Isolation Forest☆14Mar 22, 2023Updated 3 years ago
- Open source code for TankBind. Galixir Tenchnologies☆179Nov 1, 2023Updated 2 years ago
- 3D_Molecular_Generation☆110Nov 23, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆244May 22, 2023Updated 2 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms☆31Dec 8, 2023Updated 2 years ago
- ☆18Feb 2, 2026Updated 2 months ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 8 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆57Mar 9, 2023Updated 3 years ago
- Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures☆49Jan 24, 2022Updated 4 years ago
- ☆84Jan 8, 2024Updated 2 years ago
- ☆16Dec 2, 2025Updated 4 months ago
- ☆15Apr 14, 2023Updated 3 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆131Mar 16, 2023Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆21Oct 2, 2024Updated last year
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆542Feb 19, 2025Updated last year
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Ligand Binding Site detection using Deep Learning☆116May 6, 2025Updated 11 months ago
- ☆22Mar 30, 2024Updated 2 years ago
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- ☆143Jun 18, 2025Updated 10 months ago
- The SimSite3D Software tools are designed to quickly search a database of three dimensional structures, in Protein Data Bank format, with…☆11Oct 18, 2018Updated 7 years ago
- ☆16Dec 10, 2024Updated last year
- ☆29Apr 2, 2026Updated 2 weeks ago
- Predicting protein-ligand binding sites using deep convolutional neural network☆52Sep 23, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆328Oct 6, 2025Updated 6 months ago
- A multiple-layer inter-molecular contact features based deep neural network for protein-ligand binding affinity prediction☆84Nov 12, 2020Updated 5 years ago
- Plausibility checks for generated molecule poses.☆370Mar 7, 2026Updated last month
- Neural relational inference for molecular dynamics simulations☆59May 30, 2023Updated 2 years ago
- ☆29May 5, 2025Updated 11 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆27Oct 16, 2023Updated 2 years ago
- Official Repository for the Uni-Mol Series Methods☆1,093May 29, 2025Updated 10 months ago