accsc / WATsiteLinks
☆9Updated 4 years ago
Alternatives and similar repositories for WATsite
Users that are interested in WATsite are comparing it to the libraries listed below
Sorting:
- Consensus pharmacophore for Drug Design☆11Updated 2 months ago
- Water Network-Augmented Two-State model for Protein−Ligand Binding Affinity Prediction☆11Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 2 months ago
- Tool to predict water molecules placement and energy in ligand binding sites☆28Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- A tutorials suite for BioSimSpace.☆25Updated 3 months ago
- ☆16Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 10 months ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated last month
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆15Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- ☆27Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆29Updated 2 months ago
- ☆25Updated last year
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆30Updated 3 years ago
- ☆28Updated 3 months ago
- ☆32Updated last year
- ☆12Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated last month
- WaterDock-2.0 implementation with Akshay Sridhar☆16Updated last year
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆19Updated 2 months ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 4 months ago
- Standalone charge assignment from Espaloma framework.☆40Updated last year
- 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
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 8 months ago
- Multiscale Simulation Tool for Backmapping☆17Updated 2 weeks ago
- Dynamic pharmacophore modeling of molecular interactions☆35Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 5 months ago
- ☆34Updated last year