☆11Oct 28, 2022Updated 3 years ago
Alternatives and similar repositories for 3D-RISM-AI
Users that are interested in 3D-RISM-AI are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The Expanded Package for IET Solvation☆13Feb 6, 2025Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆13Dec 19, 2017Updated 8 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Cryptic pocket prediction using AlphaFold 2☆25Nov 27, 2022Updated 3 years ago
- ☆15Sep 1, 2023Updated 2 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆15Sep 5, 2025Updated 10 months ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆39Dec 27, 2023Updated 2 years ago
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 2 months ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated 2 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆19Jun 3, 2025Updated last year
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆28Oct 16, 2023Updated 2 years ago
- This package contains tools for setting up hybrid-topology FE calculations☆38Updated this week
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆73Feb 9, 2026Updated 5 months ago
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- ☆27Jul 3, 2024Updated 2 years ago
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- Code for deep learning guided design of dynamic proteins☆33Jul 16, 2024Updated 2 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆20Updated this week
- ☆39Jun 24, 2024Updated 2 years ago
- ☆11Mar 28, 2024Updated 2 years ago
- Protein surface topographical mapping tool☆29Aug 17, 2023Updated 2 years ago
- Open Source Mycetoma's First Series of Molecules☆10Sep 22, 2025Updated 9 months ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆171Jun 5, 2026Updated last month
- 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.
- Novel estimator for the change in stability upon point mutation in monomeric and multimeric proteins.☆65May 21, 2025Updated last year
- Data and code required to reach the main conclusions of the fastsmcg paper☆11Sep 19, 2023Updated 2 years ago
- Features Based Conformational Clustering of MD trajectories. See details at:☆11Nov 20, 2025Updated 8 months ago
- ☆29Feb 27, 2026Updated 4 months ago
- Open Source Antibiotics Series 2☆10Jan 23, 2023Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Jan 31, 2023Updated 3 years ago
- pymol implementation of WaterDock with Akshay Sridhar (@akshay-sridhar) and refactoring work by Patrick McCubbin (@mccubbinp)☆11Mar 25, 2024Updated 2 years ago
- BLaDE is a Basic Lambda Dynamics Engine for molecular dynamics based alchemical free energy calculations using multisite lambda dynamics …☆18Updated this week
- Python interface of cpptraj☆191Mar 6, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Structure prediction of alternative protein conformations☆85Feb 24, 2025Updated last year
- This is the public repository for the RING PyMOL plugin developed by the BioComputing UP laboratory at the University of Padua☆31Sep 17, 2025Updated 10 months ago
- KDS software for Kinase Drug Selectivity☆10Jun 22, 2026Updated 3 weeks ago
- Tool to predict water molecules placement and energy in ligand binding sites☆37Sep 16, 2025Updated 10 months ago
- This script is designed for evaluating the binding affinity between a protein target and a small molecule, by calculating the binding fre…☆15May 1, 2023Updated 3 years ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Python program for modelling and simulating polymers.☆44Jul 6, 2026Updated 2 weeks ago