Python optimisation of atomistic ligand charges to maximize receptor binding affinity
☆12Aug 3, 2020Updated 5 years ago
Alternatives and similar repositories for Ligand-Optimiser
Users that are interested in Ligand-Optimiser are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆10Feb 18, 2020Updated 6 years ago
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated last month
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- ☆10Dec 4, 2021Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Software package for FEP☆22Mar 3, 2026Updated 2 months ago
- Generation of new putative Mdmx inhibitors from scratch based on Recurrent Neural Networks and molecular docking.☆10Jun 27, 2019Updated 6 years ago
- A pipeline to do virtual screening☆10Oct 4, 2023Updated 2 years ago
- core data models of the Open Free Energy ecosystem☆40Apr 28, 2026Updated last week
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Jan 2, 2021Updated 5 years ago
- 3D pharmacophore signatures and fingerprints☆113May 8, 2025Updated 11 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- Set of Kohn-Sham DFT inputs (CASTEP format) for which the SCF iterations are difficult to converge☆13Aug 14, 2019Updated 6 years ago
- Tools for preparation and analysis of systems for molecular dynamics.☆32Dec 5, 2025Updated 5 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Open-source tool for synthons-based library design.☆89Jan 8, 2025Updated last year
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago
- Probabilistic Multi-Parameter Optimization (pMPO)☆17Apr 7, 2017Updated 9 years ago
- The Guest HOst Affinity Tool (GHOAT.py) is a fully automated tool for absolute binding free energy calculations on guest-host systems.☆22May 14, 2025Updated 11 months ago
- Bayesian Illumination is an accelerated generative model for optimization of small molecules.☆18Jun 17, 2025Updated 10 months ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 6 months ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Apr 22, 2026Updated last week
- Molecular docking with Alchemical Interaction Grids☆30Nov 6, 2025Updated 5 months ago
- Tautomer ratios in solution☆28Sep 20, 2021Updated 4 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Alchemical mutation scoring map☆41Apr 7, 2022Updated 4 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Jan 16, 2015Updated 11 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 5 years ago
- ☆72Apr 15, 2026Updated 3 weeks ago
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆20Aug 14, 2020Updated 5 years ago
- Various integrations to the Schrodinger ecosystem. With major interest on analysis tools for Molecular Dynamics simulations run with Desm…☆23Apr 14, 2026Updated 3 weeks ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆34Jun 3, 2025Updated 11 months ago
- Benchmark set for relative free energy calculations.☆120May 22, 2024Updated last year
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Simple, predictable pricing with DigitalOcean hosting • AdAlways know what you'll pay with monthly caps and flat pricing. Enterprise-grade infrastructure trusted by 600k+ customers.
- 3D ligand-based pharmacophore modeling☆53Apr 18, 2026Updated 2 weeks ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Jun 22, 2021Updated 4 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- ☆24Jun 23, 2021Updated 4 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Nov 16, 2020Updated 5 years ago
- ☆12Oct 7, 2020Updated 5 years ago