Degiacomi-Lab / molearnLinks
protein conformational spaces meet machine learning
☆47Updated 3 months ago
Alternatives and similar repositories for molearn
Users that are interested in molearn are comparing it to the libraries listed below
Sorting:
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- ☆70Updated last year
- mdml: Deep Learning for Molecular Simulations☆47Updated 4 months ago
- A Python package to calculate, visualize and analyze correlation maps of proteins.☆41Updated last month
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 3 months ago
- The OpenMM Cookbook and Tutorials☆47Updated 2 weeks ago
- A benchmark for 3D biomolecular structure prediction models☆66Updated 4 months ago
- ☆75Updated 3 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆43Updated 3 weeks ago
- A set of python tools to deal with PDB chemical components definitions for small molecules, taken from the wwPDB Chemical Component Dicti…☆68Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- ☆45Updated 5 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆47Updated 2 months ago
- A python toolkit for analysing membrane protein-lipid interactions.☆68Updated 2 years ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 3 months ago
- ☆64Updated 5 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆46Updated 10 months ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- Machine learning accelerated docking screens☆60Updated 8 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- Structure prediction and design of proteins with noncanonical amino acids☆100Updated last week
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 6 months ago
- Benchmarking code accompanying the release of `bioemu`☆45Updated 2 months ago
- Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics☆89Updated 8 months ago
- ☆28Updated 2 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Updated 2 years ago
- Automatic Retrieval and ClusTering of Interfaces in Complexes from 3D structural information☆32Updated this week