molecularmodelinglab / plantain
Fast and accurate molecular docking with an AI pose scoring function
☆37Updated last year
Alternatives and similar repositories for plantain:
Users that are interested in plantain are comparing it to the libraries listed below
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆68Updated 6 months ago
- A benchmark for 3D biomolecular structure prediction models☆55Updated 3 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆63Updated 4 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆47Updated 2 months ago
- ☆34Updated 11 months ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- ☆32Updated 2 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆61Updated 2 weeks ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆49Updated 5 months ago
- Machine learning accelerated docking screens☆38Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆19Updated last month
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Structure prediction of alternative protein conformations☆74Updated 3 weeks ago
- NodeCoder is a general framework based on graph convolutional neural network for protein function prediction.☆32Updated 10 months ago
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated this week
- Extension of ThermoMPNN for double mutant predictions☆28Updated last week
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆52Updated last year
- ☆31Updated 11 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- ☆23Updated 4 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆40Updated this week
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated last year
- ☆31Updated last year
- ☆38Updated 4 years ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated last week
- A surface-based deep learning approach for the prediction of ligand binding sites on proteins☆40Updated last year