mqcomplab / iCliffLinks
Cheminformatics package from the Miranda-Quintana group to identify activity cliffs in efficent ways
☆13Updated 7 months ago
Alternatives and similar repositories for iCliff
Users that are interested in iCliff are comparing it to the libraries listed below
Sorting:
- Updated version of Silicos-it's pharmacophore-based alignment tool (Align-it)☆14Updated 3 years ago
- Consensus pharmacophore for Drug Design☆14Updated 3 months ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆12Updated 7 years ago
- An implementation of the Solubility Forecast Index (SFI)☆23Updated 2 months ago
- Python API for Pharmer☆12Updated 6 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆16Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆14Updated 2 months ago
- ☆18Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- ☆35Updated 3 months ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 11 months ago
- ☆13Updated 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…☆17Updated last year
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- Multiscale Simulation Tool for Backmapping☆21Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆12Updated last year
- ☆12Updated 2 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- ☆27Updated 4 years ago
- Free Parametrization for Small Molecules☆49Updated 2 months ago
- Python toolkit for pre- and post-processing of FMO calculations☆13Updated 2 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- ☆22Updated 11 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago