otayfuroglu / deepQMLinks
☆28Updated 3 months ago
Alternatives and similar repositories for deepQM
Users that are interested in deepQM are comparing it to the libraries listed below
Sorting:
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years 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 5 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Computational Chemistry Workflows☆55Updated 3 years ago
- ☆34Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- ☆25Updated last year
- ☆28Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- Analysis of non-covalent interactions in MD trajectories☆61Updated 7 months ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 3 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆32Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆17Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- Fully automated docking pipeline (can be run in distributed environments)☆47Updated this week
- Tutorial to build AMBER compatable protein+lipid systems☆15Updated 8 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Fully automated high-throughput MD pipeline☆69Updated this week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆71Updated 7 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated 2 years ago
- ☆46Updated 4 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago