pfizer-opensource / TorsionNetLinks
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.☆33Updated last year
- ☆33Updated last year
- ☆25Updated last year
- Machine Learning model for molecular micro-pKa prediction☆46Updated last year
- ☆30Updated last week
- ☆44Updated 3 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.☆58Updated 8 months ago
- ☆35Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months 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 6 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆40Updated last year
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 2 months ago
- Standalone charge assignment from Espaloma framework.☆44Updated last month
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 5 months ago
- Open-source tool for synthons-based library design.☆83Updated 11 months ago
- A tutorials suite for BioSimSpace.☆31Updated last month
- ☆47Updated 5 years ago
- ☆35Updated 3 months ago
- Accurate prediction of protein pKa with representation learning☆46Updated 9 months ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- ☆77Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated 2 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated last year
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year