☆91Feb 14, 2024Updated 2 years ago
Alternatives and similar repositories for gvp
Users that are interested in gvp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆452Mar 9, 2026Updated 2 weeks ago
- Library for prediction of cryptic binding sites☆25Aug 6, 2025Updated 7 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆57Mar 9, 2023Updated 3 years ago
- P2Rank: Protein-ligand binding site prediction from protein structure based on machine learning.☆401Mar 17, 2026Updated last week
- EquiBind: geometric deep learning for fast predictions of the 3D structure in which a small molecule binds to a protein☆541Feb 19, 2025Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆105Jul 30, 2024Updated last year
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆31Jul 29, 2025Updated 7 months ago
- BioLiP2 database curation and web interface☆30Jun 19, 2025Updated 9 months ago
- AlphaFold Meets Flow Matching for Generating Protein Ensembles☆518Oct 21, 2025Updated 5 months ago
- MOLeculAR structure annoTator☆33Oct 2, 2024Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 8 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆56Jan 28, 2026Updated last month
- ☆37Dec 21, 2023Updated 2 years ago
- Structure prediction of alternative protein conformations☆83Feb 24, 2025Updated last year
- Source code for fitting thermodynamic models (MoCHI), downstream analyses and to reproduce all figures in the following publication: Mapp…☆22Jul 20, 2023Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆392Nov 16, 2023Updated 2 years ago
- ☆52Jan 2, 2025Updated last year
- ☆18Oct 30, 2023Updated 2 years ago
- Webserver & command-line tool for search of APO (unbound) protein structures from HOLO (bound) forms and vice versa. http://apoholo.cz☆18Jun 14, 2024Updated last year
- ☆82Jan 8, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆363Mar 7, 2026Updated 2 weeks ago
- ☆70Feb 13, 2026Updated last month
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆32Dec 18, 2025Updated 3 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆326Oct 6, 2025Updated 5 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 11 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆290Dec 23, 2025Updated 3 months ago
- Clusters protein chains based on CA distance difference☆16Updated this week
- ☆40Jun 25, 2025Updated 8 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- Ligand Binding Site detection using Deep Learning☆116May 6, 2025Updated 10 months ago
- The central entry point to the P2Rank project with links to the individual projects, including references to documentation, datasets, etc…☆13Feb 11, 2026Updated last month
- Molecular Out-Of-Distribution☆39Apr 16, 2025Updated 11 months ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Oct 2, 2024Updated last year
- Implementation of Protein Invariant Point Packer (PIPPack)☆35May 28, 2024Updated last year
- Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking☆1,461May 2, 2025Updated 10 months ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago
- The official implementation of 3D Equivariant Diffusion for Target-Aware Molecule Generation and Affinity Prediction (ICLR 2023)☆324Jan 10, 2024Updated 2 years ago
- ☆13Jul 17, 2025Updated 8 months ago