ale94mleon / moldrugLinks
moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space
☆37Updated 3 weeks ago
Alternatives and similar repositories for moldrug
Users that are interested in moldrug are comparing it to the libraries listed below
Sorting:
- ☆34Updated last year
- Computational Chemistry Workflows☆53Updated 2 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Python-based GUI to collect Feedback of Chemist in Molecules☆52Updated 8 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆50Updated 3 months ago
- ☆54Updated 4 months ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- ☆48Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆45Updated last month
- ☆16Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- ☆28Updated 2 months ago
- Mordred port in cpp☆50Updated 4 months ago
- Fully automated high-throughput MD pipeline☆61Updated 3 weeks ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Thompson Sampling☆69Updated 2 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- ☆21Updated 5 months ago
- ☆45Updated 4 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated 10 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆56Updated this week
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 4 months ago
- Code Space of SynLlama☆19Updated last month