pfizer-opensource / TorsionNet
A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM
☆39Updated 2 years ago
Alternatives and similar repositories for TorsionNet
Users that are interested in TorsionNet 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.☆32Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last month
- ☆25Updated last year
- Set up relative free energy calculations using a common scaffold☆22Updated 3 weeks ago
- Machine Learning model for molecular micro-pKa prediction☆41Updated 7 months ago
- ☆26Updated last year
- ☆27Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- ☆27Updated 11 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆48Updated last month
- A tutorials suite for BioSimSpace.☆25Updated last week
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆34Updated last year
- Different run and analysis scripts as described in the research guides.☆13Updated 2 years ago
- ☆28Updated last week
- Python code for generating Boresch restraints from MD simulations☆20Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆61Updated 4 months ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- ☆15Updated 8 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆44Updated 4 years ago
- ☆43Updated 3 years ago
- Mordred port in cpp☆49Updated 2 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- ☆13Updated last year
- Standalone charge assignment from Espaloma framework.☆39Updated 10 months ago