Actelion / openchemlib-hyperspaceLinks
substructure search in large combinatorial spaces using openchemlib
☆22Updated this week
Alternatives and similar repositories for openchemlib-hyperspace
Users that are interested in openchemlib-hyperspace are comparing it to the libraries listed below
Sorting:
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- ☆17Updated last year
- ☆20Updated 2 years ago
- ☆22Updated 9 months ago
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆48Updated 2 weeks ago
- ☆33Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- RF-Score-VS binary☆31Updated 6 years ago
- An open library to work with pharmacophores.☆45Updated last year
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆65Updated 3 months ago
- ☆45Updated 4 years ago
- ☆25Updated 5 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆22Updated this week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆90Updated 3 months ago
- MD pharmacophores and virtual screening☆33Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆44Updated 4 months ago
- Tutorial for the Teach-Discover-Treat (TDT) Competition 2014 - Challenge 1: Anti-Malaria hit finding using classifier-fusion boosted pred…☆24Updated 7 years ago
- ☆45Updated 3 weeks ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Python package to facilitate the use of popular docking software☆16Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Thompson Sampling☆67Updated last month
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆14Updated last year