sab148 / MiSaTo-datasetLinks
☆28Updated 2 years ago
Alternatives and similar repositories for MiSaTo-dataset
Users that are interested in MiSaTo-dataset are comparing it to the libraries listed below
Sorting:
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆49Updated 8 months ago
- ☆78Updated last year
- Multi-domain Distribution Learning for De Novo Drug Design☆116Updated last month
- A variational autoencoder that directly generates the 3D coordinates of immunoglobulin protein backbones.☆30Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated last month
- ☆70Updated last year
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆69Updated 7 months ago
- ☆75Updated 3 years 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
- RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion☆20Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆55Updated 2 months ago
- Benchmarking code accompanying the release of `bioemu`☆45Updated 3 months ago
- ☆27Updated last year
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆50Updated 3 months ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated 10 months ago
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆58Updated 2 months ago
- Integrated physics-based and ligand-based modeling.☆64Updated 3 years ago
- protein conformational spaces meet machine learning☆47Updated 3 months ago
- Pose checks for 3D Structure-based Drug Design methods☆91Updated 11 months ago
- The official repository of Uni-pKa☆79Updated 6 months ago
- ☆42Updated last year
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆33Updated 2 weeks ago
- Generate intrinsically disordered peptide conformations via machine learning☆23Updated last year
- ☆93Updated 2 years ago
- ☆85Updated last year
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆48Updated 8 months ago
- pythonic interface to virtual screening software☆90Updated last month
- A benchmark for 3D biomolecular structure prediction models☆66Updated 4 months ago