CDDLeiden / Papyrus-scriptsLinks
☆22Updated 2 years ago
Alternatives and similar repositories for Papyrus-scripts
Users that are interested in Papyrus-scripts are comparing it to the libraries listed below
Sorting:
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- ☆54Updated 8 months ago
- ☆28Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆86Updated last week
- ☆22Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆53Updated 3 weeks ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆33Updated last week
- ☆30Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 3 months ago
- ☆19Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- Open-source online virtual screening tools for large databases☆35Updated last month
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Updated 8 months ago
- DeltaVina scoring function☆42Updated 8 years ago
- ☆31Updated 2 years ago
- Code used in paper for G-loop mining.☆20Updated 11 months ago
- This is a machine-learning based protein-ligand scoring function.☆53Updated 5 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Implementation for SuperWater☆38Updated 3 weeks ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆55Updated 3 months ago
- ☆60Updated 2 weeks ago
- ☆92Updated last year