rebelot / schrodinger_utilsLinks
Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desmond.
☆19Updated last year
Alternatives and similar repositories for schrodinger_utils
Users that are interested in schrodinger_utils are comparing it to the libraries listed below
Sorting:
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆35Updated 4 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated last month
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- Cryptic pocket prediction using AlphaFold 2☆23Updated 2 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆18Updated last week
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 3 months ago
- ☆14Updated 11 months ago
- Protein surface topographical mapping tool☆28Updated last year
- ☆12Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆22Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- ☆16Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 4 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- Contributed and additional nodes for maize☆15Updated 3 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆26Updated 2 years ago
- ☆21Updated 5 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆22Updated 5 years ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 3 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago