Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https://doi.org/10.1101/2024.04.02.587723).
☆18Jun 14, 2024Updated last year
Alternatives and similar repositories for iScore
Users that are interested in iScore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆21May 28, 2025Updated 11 months ago
- ☆28Jan 9, 2024Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆18Apr 7, 2025Updated last year
- Fully automated docking pipeline (can be run in distributed environments)☆58May 1, 2026Updated 3 weeks 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.
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 2 months ago
- ☆42Mar 26, 2025Updated last year
- ☆25Mar 9, 2026Updated 2 months ago
- Contributed and additional nodes for maize☆22Feb 18, 2026Updated 3 months ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- ☆18Feb 2, 2026Updated 3 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆27Nov 7, 2025Updated 6 months ago
- ☆54Jan 17, 2026Updated 4 months ago
- The public versio☆98Jun 26, 2023Updated 2 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.
- AI-powered Virtual Screening☆89Jun 23, 2023Updated 2 years ago
- Lightweight induced fit docking☆22May 22, 2023Updated 2 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆31Mar 4, 2026Updated 2 months ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 11 months ago
- GPU-accelerated molecular docking software: Uni-Dock 2☆54Updated this week
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆22Oct 2, 2024Updated last year
- A Multi-Task Generative model for Structure-Based Drug Design☆62May 14, 2026Updated last week
- ☆41Jul 8, 2023Updated 2 years ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆85Jan 8, 2025Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- A fragment-based molecular assembly toolkit☆44May 6, 2026Updated 2 weeks ago
- ☆29Mar 16, 2023Updated 3 years ago
- ☆59May 9, 2025Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 7 months ago
- SpaceHASTEN: A structure-based virtual screening tool for non-enumerated virtual chemical libraries☆18Feb 12, 2026Updated 3 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 3 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆22Oct 2, 2024Updated last year
- ☆32May 15, 2026Updated last week
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆56Mar 30, 2026Updated last month
- ☆71Jul 19, 2023Updated 2 years ago
- DualBind is a 3D structure-based deep learning model with a dual-loss framework for accurate and fast protein-ligand binding affinity pre…☆20Oct 21, 2025Updated 7 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆41Mar 30, 2026Updated last month
- ☆53Jan 15, 2026Updated 4 months ago