otayfuroglu / deepQMLinks
☆29Updated 9 months ago
Alternatives and similar repositories for deepQM
Users that are interested in deepQM are comparing it to the libraries listed below
Sorting:
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 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.☆60Updated last month
- Computational Chemistry Workflows☆56Updated 3 years ago
- ☆35Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆40Updated 2 years ago
- ☆25Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated last week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated last week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- ☆17Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 4 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆35Updated 4 months ago
- Fully automated high-throughput MD pipeline☆88Updated 2 weeks ago
- Updated version of Silicos-it's shape-based alignment tool☆47Updated 4 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆35Updated 2 months ago
- ☆36Updated last year
- An open library to work with pharmacophores.☆49Updated 2 years ago
- ☆28Updated 2 years ago
- A tutorials suite for BioSimSpace.☆34Updated 3 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 4 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- ☆41Updated 3 weeks ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 8 months ago
- ☆54Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32Updated 8 months ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆27Updated 3 months ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆40Updated 2 years ago