pablo-arantes / ParametrizANILinks
Free Parametrization for Small Molecules
☆30Updated last week
Alternatives and similar repositories for ParametrizANI
Users that are interested in ParametrizANI are comparing it to the libraries listed below
Sorting:
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆18Updated 2 weeks ago
- A tutorials suite for BioSimSpace.☆25Updated 3 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 2 months ago
- Cryptic pocket prediction using AlphaFold 2☆24Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated last week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆18Updated 10 months ago
- ☆22Updated 6 months ago
- ☆12Updated 2 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆14Updated 4 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆16Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆37Updated 6 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated last month
- Computational Chemistry Workflows☆55Updated 3 years ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- ☆18Updated 3 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆26Updated this week
- 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 2 months ago
- Cloud-based Drug Binding Structure Prediction☆38Updated 5 months ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 3 months ago
- Fully automated high-throughput MD pipeline☆69Updated this week
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated 3 weeks ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 2 months ago
- ☆28Updated 3 months ago
- ☆25Updated last year
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆30Updated 3 months ago