Fast and accurate molecular docking with an AI pose scoring function
☆42Feb 8, 2024Updated 2 years ago
Alternatives and similar repositories for plantain
Users that are interested in plantain are comparing it to the libraries listed below
Sorting:
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 7 months ago
- ☆54Jan 17, 2026Updated last month
- HAC-Net: A Hybrid Attention-Based Convolutional Neural Network for Highly Accurate Protein-Ligand Binding Affinity Prediction☆61Dec 9, 2024Updated last year
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆32Mar 19, 2023Updated 2 years ago
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆139Jul 16, 2025Updated 7 months ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆88Jul 15, 2025Updated 7 months ago
- ☆15Dec 4, 2023Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Oct 2, 2025Updated 5 months ago
- Cloud-based Drug Binding Structure Prediction☆46Feb 9, 2026Updated 3 weeks ago
- ☆39Jun 24, 2024Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Dec 27, 2023Updated 2 years ago
- Consensus pharmacophore for Drug Design☆14Aug 22, 2025Updated 6 months ago
- ☆12Jul 5, 2024Updated last year
- Protein-ligand structure prediction☆239Jul 31, 2025Updated 7 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆105Jul 30, 2024Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Jun 26, 2024Updated last year
- ☆82Jan 8, 2024Updated 2 years ago
- Plausibility checks for generated molecule poses.☆358Feb 9, 2026Updated 3 weeks ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Dec 2, 2024Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Jun 19, 2025Updated 8 months ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆55May 9, 2025Updated 9 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆21Nov 14, 2024Updated last year
- ☆62Sep 18, 2025Updated 5 months ago
- Lo-Hi: Practical ML Drug Discovery Benchmark paper☆12Nov 13, 2023Updated 2 years ago
- ☆12Jul 31, 2020Updated 5 years ago
- ☆63Jul 13, 2025Updated 7 months ago
- iPBSA minimizes docked receptor-ligand conformations in implicit solvent and calculates the binding free energy with MM/PB(GB)SA methods.…☆13Oct 10, 2023Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆40Jul 6, 2021Updated 4 years ago
- ☆17Jan 10, 2024Updated 2 years ago
- ☆18Aug 5, 2023Updated 2 years ago
- ☆15Jun 7, 2022Updated 3 years ago
- No description yet.☆17Aug 8, 2024Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- BAPA preprocessing scripts and model☆25Jul 22, 2021Updated 4 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago