adw62 / Ligand-Optimiser
Python optimisation of atomistic ligand charges to maximize receptor binding affinity
☆12Updated 4 years ago
Alternatives and similar repositories for Ligand-Optimiser:
Users that are interested in Ligand-Optimiser are comparing it to the libraries listed below
- Protein surface topographical mapping tool☆27Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆11Updated 11 months ago
- Molecular docking with Alchemical Interaction Grids☆26Updated last week
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆17Updated last year
- ☆12Updated last year
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 8 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 3 months ago
- CREMP: Conformer-Rotamer Ensembles of Macrocyclic Peptides for Machine Learning☆11Updated 6 months ago
- ☆25Updated last year
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆12Updated 9 months ago
- Cryptic pocket prediction using AlphaFold 2☆22Updated 2 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆32Updated last year
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆16Updated 3 months ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- ☆10Updated 6 years ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆17Updated 4 years ago
- Tools to build coarse grained models and perform simulations with OpenMM☆20Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆18Updated last year