wolberlab / pyrodLinks
PyRod - Tracing water molecules in molecular dynamics simulations
☆47Updated 4 years ago
Alternatives and similar repositories for pyrod
Users that are interested in pyrod are comparing it to the libraries listed below
Sorting:
- An open library to work with pharmacophores.☆45Updated 2 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆25Updated last year
- Computational Chemistry Workflows☆54Updated 3 years ago
- ☆28Updated 3 months ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- Kinase-focused fragment library☆65Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆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
- ☆76Updated 2 years ago
- Updated version of Silicos-it's shape-based alignment tool☆43Updated last year
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆60Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites