BeckResearchLab / PyMolSAR
A Python toolkit to compute molecular features and predict activities and properties of small molecules
☆19Updated 3 years ago
Alternatives and similar repositories for PyMolSAR:
Users that are interested in PyMolSAR are comparing it to the libraries listed below
- PyMOL Plugin for displaying polar contacts☆17Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- Collection of Python scripts to setup and run simulations with OpenMM☆16Updated 4 years ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 5 months ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Updated 5 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- ☆32Updated 11 months ago
- ☆17Updated last year
- A repo for analysis of ensembles of protein-ligand complexes☆29Updated 2 months ago
- A knowledge-based method for determining small molecule binding "hotspots".☆35Updated 10 months ago
- ☆24Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆15Updated 4 months ago
- Open-source online virtual screening tools for large databases☆18Updated 8 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆25Updated 3 years ago
- Contact map analysis for biomolecules; based on MDTraj☆45Updated 3 months ago
- PyDock Tutorial☆30Updated 6 years ago
- ChEMBL Similarity Search☆17Updated 4 years ago
- ☆21Updated 3 months ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆16Updated 2 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Tutorial to build AMBER compatable protein+lipid systems☆14Updated 7 years ago
- ☆10Updated 5 years ago
- Ligand binding site prediction and virtual screening☆12Updated 6 years ago