CDDLeiden / PCMolLinks
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
☆66Updated 4 months ago
Alternatives and similar repositories for PCMol
Users that are interested in PCMol are comparing it to the libraries listed below
Sorting:
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- Structure prediction of alternative protein conformations☆76Updated 5 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆35Updated last month
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆51Updated 2 months ago
- ☆48Updated 7 months ago
- A benchmark for 3D biomolecular structure prediction models☆63Updated 2 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆46Updated last month
- ☆50Updated 2 months ago
- ☆36Updated 4 months ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆47Updated 2 weeks ago
- Benchmarking code accompanying the release of `bioemu`☆39Updated 3 weeks ago
- ☆43Updated 4 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 6 months ago
- Code for the paper "Learning to engineer protein flexibility".☆19Updated last month
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 2 months ago
- A pipeline that used ML model based on Rosetta descriptors to predict the binding affinity of protein-protein complexes☆35Updated 4 months ago
- POLYGON VAE For de novo Polypharmacology☆38Updated 5 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆29Updated 8 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆52Updated last month
- Modelling protein conformational landscape with Alphafold☆51Updated last week
- ☆35Updated 3 weeks ago
- mdml: Deep Learning for Molecular Simulations☆43Updated 2 months ago
- Structure prediction and design of proteins with noncanonical amino acids☆83Updated last week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆51Updated 3 weeks ago
- De novo drug design with deep interactome learning☆19Updated last month
- Flexible Protein-Protein Docking with a Multi-Track Iterative Transformer.☆98Updated last year
- Data sharing for High-throughput Prediction of Changes in Protein Conformational Distributions with Subsampled AlphaFold2☆39Updated last year
- ☆33Updated last year
- ☆23Updated last year
- ☆29Updated last month