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".☆44Updated 2 years ago
- ☆22Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 7 months ago
- ☆53Updated 8 months ago
- ☆31Updated last year
- Open-source tool for synthons-based library design.☆85Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated 2 months ago
- 3D ligand-based pharmacophore modeling☆52Updated 8 months ago
- Machine learning accelerated docking screens☆68Updated 11 months ago
- This reposatory includes all scripts necessary to calculate the GRAil-based DEscriptor (GRADE) and the eXtended GRAil-based DEscriptor (X…☆13Updated 11 months ago
- a tool for protein-ligand binding affinity prediction☆37Updated 2 years ago
- ☆17Updated last year
- Examples of MolScore implementations☆11Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated last week
- Open-source online virtual screening tools for large databases☆35Updated 3 weeks ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆41Updated 9 months ago
- Code used in paper for G-loop mining.☆20Updated 10 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆45Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- ☆47Updated 5 years ago
- Conformer multi-instance machine Learning☆59Updated 3 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆55Updated last month
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆84Updated last month
- ☆19Updated 3 years ago