Open source code for DyScore
☆20Jan 9, 2023Updated 3 years ago
Alternatives and similar repositories for dyscore
Users that are interested in dyscore are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- ☆26Oct 31, 2022Updated 3 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆20Feb 1, 2023Updated 3 years ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆14Jul 26, 2023Updated 2 years ago
- 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.
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 3 months ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆57Oct 31, 2025Updated 5 months ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Jun 14, 2024Updated last year
- ☆14Dec 29, 2022Updated 3 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32May 22, 2025Updated 10 months ago
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- ☆15Dec 4, 2023Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- 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.
- Direct-to-SVG small molecule drawer.☆32Feb 17, 2025Updated last year
- AI-powered Virtual Screening☆87Jun 23, 2023Updated 2 years ago
- ☆78Dec 20, 2023Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Dec 30, 2022Updated 3 years ago
- High-throughput molecular docking with multiple targets and ligands using Vina series engines☆33Sep 9, 2020Updated 5 years ago
- ☆21Oct 2, 2024Updated last year
- a tool for protein-ligand binding affinity prediction☆37Mar 12, 2023Updated 3 years ago
- ☆63Sep 18, 2025Updated 6 months ago
- ☆56May 9, 2025Updated 11 months ago
- 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.
- ☆28Jan 9, 2024Updated 2 years ago
- Fragment-based generative RL with Explorative Experience replay for Drug design (FREED)☆56Apr 18, 2022Updated 3 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- ☆28Aug 20, 2022Updated 3 years ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Mar 30, 2026Updated last week
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆39Mar 5, 2026Updated last month
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆41Oct 30, 2023Updated 2 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Jun 3, 2024Updated last year
- NordVPN Special Discount Offer • AdSave on top-rated NordVPN 1 or 2-year plans with secure browsing, privacy protection, and support for for all major platforms.
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Oct 17, 2023Updated 2 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Apr 1, 2026Updated last week
- A quantitative benchmark and analysis of molecular large language models.☆18Jun 3, 2025Updated 10 months ago
- A fragment-based molecular assembly toolkit☆43Mar 25, 2026Updated 2 weeks ago
- ☆14Apr 15, 2024Updated last year
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago