Dynamic pharmacophore modeling of molecular interactions
☆40Apr 26, 2024Updated last year
Alternatives and similar repositories for dynophores
Users that are interested in dynophores are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PyRod - Tracing water molecules in molecular dynamics simulations☆57Oct 31, 2025Updated 4 months ago
- An open library to work with pharmacophores.☆49Jul 6, 2023Updated 2 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Aug 18, 2024Updated last year
- The Chemical Data Processing Toolkit☆115Mar 20, 2026Updated last week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆53Jan 12, 2026Updated 2 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆481Mar 12, 2026Updated 2 weeks ago
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- ☆37Oct 20, 2022Updated 3 years ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆220Mar 4, 2026Updated 3 weeks ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- ☆70Jul 19, 2023Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆23Mar 6, 2024Updated 2 years ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆228Jan 20, 2026Updated 2 months ago
- ☆11Aug 10, 2023Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆44Jul 19, 2024Updated last year
- Analysis of non-covalent interactions in MD trajectories☆67Jan 3, 2025Updated last year
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆165Mar 14, 2026Updated 2 weeks ago
- development repository for PyInteraph2☆22Updated this week
- ☆17Sep 14, 2022Updated 3 years ago
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- ☆11Mar 23, 2022Updated 4 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆20Jan 31, 2021Updated 5 years ago
- Re-scoring a set of docked ligands with off-the-shelf algorithms to assess utility in virtual screening☆11Oct 13, 2021Updated 4 years ago
- faster docking☆21Apr 7, 2021Updated 4 years ago
- Code for ApoDock☆21Apr 7, 2025Updated 11 months ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆34Jul 16, 2024Updated last year
- Structure-informed machine learning for kinase modeling☆62Mar 22, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- Computation of the drug-target relative residence times from RAMD simulations☆21Aug 29, 2024Updated last year
- ☆77Aug 3, 2023Updated 2 years ago
- Tree Search Molecular Dynamics Simulation☆11Aug 25, 2019Updated 6 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- 3D molecular fingerprints☆141Feb 4, 2025Updated last year
- Model to predict kinase-ligand pKi values.☆12Jul 6, 2023Updated 2 years ago
- Systemic Evolutionary Chemical Space Exploration for Drug Discovery☆87Sep 2, 2025Updated 6 months ago