OpenEye-Contrib / TautEnumLinks
Program to create tautomers and ionisation states relevant to physiological pH.
☆10Updated 8 years ago
Alternatives and similar repositories for TautEnum
Users that are interested in TautEnum are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated this week
- ☆34Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ChEMBL Similarity Search☆17Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Python API for Pharmer☆12Updated 5 years ago
- ☆13Updated 3 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 2 months ago
- ☆17Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last week
- ☆9Updated 3 years ago
- cime public repository☆33Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆16Updated 8 months ago
- RF-Score-VS binary☆31Updated 6 years ago
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- ☆15Updated 8 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 3 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 6 months ago