LPDI-EPFL / DrugFlowLinks
Multi-domain Distribution Learning for De Novo Drug Design
☆117Updated last month
Alternatives and similar repositories for DrugFlow
Users that are interested in DrugFlow are comparing it to the libraries listed below
Sorting:
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- ☆56Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆79Updated last month
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 2 weeks ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆78Updated 3 months ago
- A GFlowNet with a chemical synthesis action space.☆97Updated 8 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆113Updated last month
- A benchmark for 3D biomolecular structure prediction models☆66Updated 5 months ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆64Updated last year
- ☆78Updated last year
- ☆53Updated 3 months ago
- ☆125Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- 3D_Molecular_Generation☆100Updated 11 months ago
- ☆95Updated last year
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated last month
- ☆69Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 4 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆151Updated last week
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆49Updated 11 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆203Updated last year
- ☆94Updated last year
- Trained caffe models☆95Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆199Updated last month
- The official repository of Uni-pKa☆82Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆194Updated 8 months ago
- The public versio☆67Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆56Updated 5 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆136Updated 11 months ago