schrodinger / public_binding_free_energy_benchmark
The public versio
☆47Updated last year
Alternatives and similar repositories for public_binding_free_energy_benchmark:
Users that are interested in public_binding_free_energy_benchmark are comparing it to the libraries listed below
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆47Updated 2 months ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆46Updated 4 months ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆23Updated last month
- ☆55Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated last year
- An open library to work with pharmacophores.☆45Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆31Updated last week
- Computational Chemistry Workflows☆54Updated 2 years ago
- Thompson Sampling☆65Updated 2 months ago
- ☆27Updated 9 months ago
- Dimorphite-DL adds hydrogen atoms to molecular representations, as appropriate for a user-specified pH range. It is a fast, accurate, acc…☆26Updated last year
- Random Acceleration Molecular Dynamics in GROMACS☆35Updated 8 months ago
- Machine learning accelerated docking screens☆38Updated 2 months ago
- ☆30Updated 5 months ago
- BitBIRCH clustering algorithm☆48Updated last week
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025]☆54Updated 2 months ago
- ☆25Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆23Updated last year
- ☆73Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM