schrodinger / public_binding_free_energy_benchmark
The public versio
☆36Updated last year
Related projects ⓘ
Alternatives and complementary repositories for public_binding_free_energy_benchmark
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆43Updated 2 weeks ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated 11 months ago
- ☆53Updated last year
- ☆25Updated 10 months ago
- Thompson Sampling☆55Updated this week
- Set up relative free energy calculations using a common scaffold☆22Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- ☆29Updated last month
- ☆27Updated 5 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆14Updated last month
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆63Updated this week
- Computational Chemistry Workflows☆53Updated 2 years ago
- An open library to work with pharmacophores.☆37Updated last year
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 9 months ago
- ☆39Updated 4 months ago
- Pocket dynamics analysis tool☆12Updated 3 months ago
- Automate MD associated calculations☆35Updated this week
- ☆71Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆43Updated 3 years ago
- ☆62Updated 4 months ago
- Gypsum-DL is a free, open-source program that converts 1D and 2D small-molecule representations (SMILES strings or flat SDF files) into 3…☆44Updated 6 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆10Updated 2 years ago
- Accurate prediction of protein pKa with representation learning☆41Updated 8 months ago
- Materials from the 2023 RDKit UGM☆34Updated 10 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆12Updated 3 months ago
- Machine Learning model for molecular micro-pKa prediction☆32Updated last month