Dynamic pharmacophore modeling of molecular interactions
☆44Apr 26, 2024Updated 2 years ago
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☆59Oct 31, 2025Updated 11 months ago
- An open library to work with pharmacophores.☆53Jul 6, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Open-source protein-based pharmacophore modeling software☆42Feb 15, 2025Updated last year
- 3D pharmacophore signatures and fingerprints☆119May 8, 2025Updated last year
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆33May 22, 2025Updated last year
- Distribution package for BaNDyT: Bayesian Network Analysis of Dynamic Trajectories☆11Mar 30, 2026Updated 6 months ago
- A repository to keep code for interaction frequency work going forwards.☆11Mar 21, 2022Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- Pharmacophore tool based on OpenEye toolkits☆10Feb 22, 2016Updated 10 years ago
- 3D ligand-based pharmacophore modeling☆57Apr 18, 2026Updated 6 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Aug 18, 2024Updated 2 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Shape-based alignment of molecules using 3D point-based representation☆26Apr 8, 2026Updated 6 months ago
- The Chemical Data Processing Toolkit☆128Updated this week
- Interaction Fingerprints for protein-ligand complexes and more☆552Updated this week
- example demonstrating a free energy estimation starting from OFF and OpenMM☆12Oct 21, 2020Updated 6 years ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 4 years ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- Random Acceleration Molecular Dynamics in GROMACS☆46Sep 7, 2026Updated last month
- A collection of cheminformatics scripts that use rdkit☆73Jul 1, 2022Updated 4 years ago
- ☆37Oct 20, 2022Updated 4 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 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…☆226Mar 4, 2026Updated 7 months ago
- A tool for the analysis of pathways sampled in molecular dynamics simulations based on Self-Organizing Maps (SOM)☆10Jan 26, 2022Updated 4 years ago
- Generate Simple Pharmacophore Models with RDKit☆52Sep 30, 2026Updated 3 weeks ago
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆245Apr 21, 2026Updated 6 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆78Sep 7, 2026Updated last month
- ☆20Jan 31, 2021Updated 5 years ago
- Official repository for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Scie…☆103Jul 15, 2025Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆52Sep 27, 2026Updated last month
- 3D molecular fingerprints☆145Feb 4, 2025Updated last year
- ☆91Jul 19, 2023Updated 3 years ago
- Consensus pharmacophore for Drug Design☆15Aug 22, 2025Updated last year
- ☆11Aug 10, 2023Updated 3 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆72Jul 5, 2026Updated 3 months ago
- Computation of the drug-target relative residence times from RAMD simulations☆23Aug 29, 2024Updated 2 years ago