CDDLeiden / PCMolLinks
Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
☆73Updated 10 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☆42Updated 2 years ago
- A benchmark for 3D biomolecular structure prediction models☆69Updated 8 months ago
- Protein-Ligand Binding Affinity Prediction with GNN and Transfer Learning From Protein Language Models☆76Updated 2 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 2 weeks ago
- DFMDock (Denoising Force Matching Dock), a diffusion model that unifies sampling and ranking within a single framework.☆53Updated 6 months ago
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆54Updated 7 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆33Updated last week
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- Fragment-based Molecular Expansion☆27Updated 2 years ago
- Modelling protein conformational landscape with Alphafold☆54Updated 5 months ago
- Structure prediction of alternative protein conformations☆80Updated 11 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆35Updated last year
- ☆54Updated 9 months ago
- ☆41Updated 10 months ago
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆61Updated 8 months ago
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆52Updated 2 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Updated 11 months ago
- ☆61Updated 2 weeks ago
- Code for peptide ligand design with machine learning models.☆30Updated last year
- ☆36Updated 2 months ago
- ☆51Updated last year
- ☆32Updated 2 years ago
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆30Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 8 months ago
- Benchmarking code accompanying the release of `bioemu`☆54Updated 2 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Updated 4 years ago
- Structure prediction and design of proteins with noncanonical amino acids☆118Updated last week
- ☆40Updated 8 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆60Updated last week