pablo-arantes / ParametrizANILinks
Free Parametrization for Small Molecules
☆49Updated 2 months ago
Alternatives and similar repositories for ParametrizANI
Users that are interested in ParametrizANI are comparing it to the libraries listed below
Sorting:
- A tutorials suite for BioSimSpace.☆31Updated last month
- Tools to build coarse grained models and perform simulations with OpenMM☆24Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆33Updated 2 years ago
- ☆25Updated 9 months ago
- Multiscale Simulation Tool for Backmapping☆21Updated 2 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 2 months ago
- Weighted Ensemble Data Analysis and Plotting☆24Updated 5 months ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- ☆25Updated last year
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆18Updated 2 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 2 months ago
- Fully automated high-throughput MD pipeline☆85Updated 3 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.☆58Updated 8 months ago
- Cloud-based Drug Binding Structure Prediction☆44Updated 3 weeks ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years 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…☆17Updated last year
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- protein structure prediction with precision☆26Updated last year
- ☆28Updated 7 months ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 2 weeks ago
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- ☆18Updated 4 years ago
- ☆12Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- ☆35Updated 3 months ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago