forlilab / waterkitLinks
Tool to predict water molecules placement and energy in ligand binding sites
☆28Updated 2 weeks ago
Alternatives and similar repositories for waterkit
Users that are interested in waterkit 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
- ☆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.☆51Updated 6 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A tutorials suite for BioSimSpace.☆27Updated 5 months ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆67Updated 2 years ago
- An open library to work with pharmacophores.☆45Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated last month
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆25Updated 4 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆32Updated 3 weeks ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- ☆35Updated 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…☆32Updated 4 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆72Updated 8 months ago
- ☆17Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆20Updated 4 months ago
- Free Parametrization for Small Molecules☆36Updated this week
- ☆28Updated 4 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Random Acceleration Molecular Dynamics in GROMACS☆39Updated last year
- Machine Learning model for molecular micro-pKa prediction☆43Updated last year
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Updated 3 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 3 weeks ago
- ☆55Updated this week