EliLillyCo / BioRelsLinks
Biological Relationships - Biorels data preparation infrastructure for biology and drug discovery
☆13Updated 5 months ago
Alternatives and similar repositories for BioRels
Users that are interested in BioRels are comparing it to the libraries listed below
Sorting:
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- Pocket to Concavity is a tool for refinement of Protein-Ligand binding site shape from alpha-spheres☆16Updated last year
- Python API for Pharmer☆12Updated 6 years ago
- Protein-Ligand Interaction Fingerprints☆21Updated 4 years ago
- DockCADD An automated computational framework for molecular docking☆15Updated 7 months ago
- ☆14Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 7 years ago
- Ligand binding site prediction and virtual screening☆12Updated 7 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 7 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 7 months ago
- ☆17Updated 2 years ago
- Benchmark interpretation of QSAR models☆15Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 5 months ago
- ☆27Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 11 months ago
- A bridge between Biotite and OpenMM☆15Updated 7 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Updated last year
- ☆22Updated 2 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 6 months ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 3 weeks ago