jule-c / flowrLinks
☆49Updated 2 months ago
Alternatives and similar repositories for flowr
Users that are interested in flowr are comparing it to the libraries listed below
Sorting:
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆51Updated 4 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆77Updated 2 weeks ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆27Updated 5 months ago
- ☆39Updated 5 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆32Updated 2 years ago
- Fragment-based Molecular Expansion☆20Updated last year
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆20Updated last year
- ☆46Updated 5 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated last year
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆53Updated 4 months ago
- ☆40Updated 2 years ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 11 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 6 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated this week
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆29Updated 2 weeks ago
- ☆30Updated 3 weeks ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆48Updated last week
- ☆55Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- ☆23Updated 7 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆40Updated last year
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago