vsomnath / flexdockLinks
Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)
☆50Updated 3 months ago
Alternatives and similar repositories for flexdock
Users that are interested in flexdock are comparing it to the libraries listed below
Sorting:
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆46Updated 10 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated last month
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 8 months ago
- A benchmark for 3D biomolecular structure prediction models☆66Updated 4 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- The official implementation of DiffAbXL benchmarked in the paper "Exploring Log-Likelihood Scores for Ranking Antibody Sequence Designs",…☆85Updated 3 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- Benchmarking code accompanying the release of `bioemu`☆44Updated 2 months ago
- A geometric flow matching model for generative protein-ligand docking and affinity prediction. (ISMB 2025)☆110Updated last month
- Codebase of the paper "Str2Str: A Score-based Framework for Zero-shot Protein Conformation Sampling" (ICLR 2024)☆78Updated last year
- ☆70Updated last year
- ☆78Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆41Updated last year
- This repository implements Gibbs sampling with Graph-based Smoothing☆39Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 3 months ago
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- Structure prediction of alternative protein conformations☆79Updated 7 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated last week
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆66Updated 6 months ago
- Fragment-based Molecular Expansion☆22Updated last year
- PoseX: A Molecular Docking Benchmark☆49Updated 2 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Updated last year
- mdml: Deep Learning for Molecular Simulations☆47Updated 4 months ago
- Pytorch implementation for ICML 2024 paper Proteus: Exploring Protein Structure Generation for Enhanced Designability and Efficiency.☆81Updated last year
- ☆54Updated 2 months ago
- ☆45Updated 5 months ago
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆54Updated 4 months ago
- code for SeqDance/ESMDance, biophysics-informed protein language models☆40Updated 6 months ago