LPDI-EPFL / DrugFlowLinks
Multi-domain Distribution Learning for De Novo Drug Design
☆134Updated 3 weeks ago
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☆92Updated last year
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆119Updated 4 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated last month
- ☆58Updated 5 months ago
- A GFlowNet with a chemical synthesis action space.☆104Updated 11 months ago
- ☆79Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- PINDER: The Protein INteraction Dataset and Evaluation Resource☆142Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆50Updated 3 weeks ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆73Updated last month
- A benchmark for 3D biomolecular structure prediction models☆67Updated 7 months ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆160Updated last month
- ☆57Updated 6 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆97Updated last year
- Trained caffe models☆97Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- Generative modeling of molecular dynamics trajectories☆187Updated last month
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 6 months ago
- ☆67Updated 8 months ago
- ☆130Updated last year
- Implementation of FlowSite and HarmonicFlow from the paper "Harmonic Self-Conditioned Flow Matching for Multi-Ligand Docking and Binding …☆103Updated last year
- ☆41Updated 5 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆211Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated 2 years ago
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆53Updated 3 weeks ago
- ☆49Updated 9 months ago
- Codes for our paper "Full-Atom Peptide Design with Geometric Latent Diffusion" (NeurIPS 2024)☆102Updated 8 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆70Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆123Updated last month