forlilab / waterkit
Tool to predict water molecules placement and energy in ligand binding sites
☆28Updated this week
Alternatives and similar repositories for waterkit:
Users that are interested in waterkit are comparing it to the libraries listed below
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆18Updated last month
- ☆25Updated 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.☆45Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆37Updated last year
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆20Updated last week
- The public versio☆40Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Machine Learning model for molecular micro-pKa prediction☆38Updated 3 months ago
- Different run and analysis scripts as described in the research guides.☆12Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆16Updated 2 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…☆30Updated 11 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- Computational Chemistry Workflows☆54Updated 2 years ago
- ☆26Updated last year
- ☆33Updated 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.☆16Updated 5 months ago
- Pocket dynamics analysis tool☆12Updated this week
- ☆54Updated last year
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated last year
- An open library to work with pharmacophores.☆42Updated last year
- ☆13Updated last month
- A middleware python tool for computational drug discovery on HPC architectures☆9Updated 10 months ago
- Set up relative free energy calculations using a common scaffold☆21Updated 4 months ago
- A tutorials suite for BioSimSpace.☆20Updated last month
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated 2 months ago
- ☆14Updated 6 months ago
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- ☆26Updated 7 months ago