Actelion / openchemlib-hyperspace
substructure search in large combinatorial spaces using openchemlib
☆21Updated 4 months ago
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
- RF-Score-VS binary☆31Updated 6 years ago
- ☆20Updated 2 years ago
- ☆30Updated 2 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆44Updated last week
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆47Updated 2 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆89Updated 2 months ago
- ☆45Updated 4 years ago
- ☆33Updated last year
- ☆42Updated last week
- ☆16Updated last year
- MD pharmacophores and virtual screening☆33Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆32Updated 2 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated 11 months ago
- ☆28Updated last year
- A knowledge-based method for determining small molecule binding "hotspots".☆36Updated last year
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆31Updated 4 years ago
- ☆56Updated 2 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 7 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- RF-Score-VS - Random forest based protein-ligand scoring function for Virtual Screening☆49Updated 6 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Extended Connectivity Interaction Features☆30Updated 3 years ago