uibcdf / PyPharmerLinks
Python API for Pharmer
☆12Updated 5 years ago
Alternatives and similar repositories for PyPharmer
Users that are interested in PyPharmer are comparing it to the libraries listed below
Sorting:
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated this week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- ☆13Updated 3 years ago
- Python code that takes a SDF file as input to calculate the central nervous system multiparameter optimization (CNS MPO) score☆11Updated 6 years ago
- ☆26Updated 2 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆11Updated 10 months ago
- ☆16Updated 11 months ago
- ☆21Updated 3 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- ☆12Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆20Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 8 months ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Contributed and additional nodes for maize☆14Updated 2 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆18Updated 4 months ago
- ☆9Updated 3 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 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…☆15Updated 11 months ago