dgattiwsu / MD_without_moleculesLinks
Molecular dynamics without molecules: searching the conformational space of proteins with generative neural networks
☆11Updated 3 years ago
Alternatives and similar repositories for MD_without_molecules
Users that are interested in MD_without_molecules are comparing it to the libraries listed below
Sorting:
- Protein Sequence Evolutionary Information Language Model☆13Updated 2 years ago
- ☆25Updated 7 months ago
- DyNoPy☆11Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 3 weeks ago
- ☆16Updated 6 months ago
- Precise Generation of Conformational Ensembles for Intrinsically Disordered Proteins with IDPFold☆25Updated last year
- Modelling protein conformational landscape with Alphafold☆54Updated 4 months ago
- ☆10Updated last year
- ☆12Updated 2 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆52Updated this week
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol☆33Updated 2 years ago
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆35Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆39Updated 2 months ago
- ☆15Updated last year
- ☆15Updated 4 years ago
- Code for ApoDock☆21Updated 8 months ago
- Benchmarking code accompanying the release of `bioemu`☆52Updated last month
- ☆15Updated 3 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Updated last year
- Lightweight induced fit docking☆21Updated 2 years ago
- Utility scripts to generate and evaluate parametrically guided beta barrel protein backbone structures.☆13Updated last month
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆59Updated last month
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆36Updated 5 months ago
- workflow used to prepare PPB-Affinity database☆28Updated last year
- ☆53Updated 7 months ago
- Energy minimization post-processing used in PoseBusters☆14Updated 8 months ago
- ☆26Updated 4 months ago