MolecularAI / PepINVENTLinks
☆54Updated 8 months ago
Alternatives and similar repositories for PepINVENT
Users that are interested in PepINVENT are comparing it to the libraries listed below
Sorting:
- ☆41Updated 8 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆121Updated 2 weeks ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆43Updated last week
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆44Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆60Updated 3 weeks ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 8 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆84Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆28Updated 8 months ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 8 months ago
- A universal structure-directed lead optimization☆62Updated 8 months ago
- ☆28Updated 2 years ago
- ☆37Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆35Updated last month
- ☆52Updated 6 months ago
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆60Updated 11 months ago
- ☆61Updated last month
- Fully automated high-throughput MD pipeline☆84Updated 3 months ago
- ☆41Updated last year
- ☆19Updated 3 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated last week
- De novo drug design with deep interactome learning☆41Updated 5 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆45Updated last week
- ☆98Updated 9 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated this week
- Code used in paper for G-loop mining.☆18Updated 9 months ago
- Open Source, Automated free binding free energy calculation between protein and small molecule. An all-in-one workflow, free energy pertu…☆59Updated 7 months ago