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).
☆17Jun 14, 2024Updated last year
Alternatives and similar repositories for iScore
Users that are interested in iScore are comparing it to the libraries listed below
Sorting:
- ☆20May 28, 2025Updated 9 months ago
- ☆28Jan 9, 2024Updated 2 years ago
- ☆17Feb 2, 2026Updated last month
- ☆41Mar 26, 2025Updated 11 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated 9 months ago
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Multiscale Simulation Tool for Backmapping☆22Feb 7, 2026Updated 3 weeks ago
- Contributed and additional nodes for maize☆21Feb 18, 2026Updated last week
- Structure-based drug design based on Retrieval Augmented Generation☆25Nov 7, 2025Updated 3 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆55Feb 21, 2026Updated last week
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- ☆54Jan 17, 2026Updated last month
- ☆40Jul 8, 2023Updated 2 years ago
- A Multi-Task Generative model for Structure-Based Drug Design☆60Updated this week
- ☆21Oct 2, 2024Updated last year
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- ☆28Mar 16, 2023Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Oct 22, 2023Updated 2 years ago
- ☆10Apr 20, 2022Updated 3 years ago
- Collection of scripts that integrates docking, virtual screening, similarity and molecular modeling programs.☆30Dec 16, 2025Updated 2 months ago
- AI-powered Virtual Screening☆85Jun 23, 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 2 weeks ago
- A fast sampling and analysis tool for biomolecules☆16Jan 20, 2025Updated last year
- ☆22Aug 25, 2023Updated 2 years ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Feb 16, 2026Updated 2 weeks ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆37Dec 5, 2024Updated last year
- ☆30Feb 6, 2026Updated 3 weeks ago
- ☆54May 9, 2025Updated 9 months ago
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆15Apr 25, 2025Updated 10 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆52Nov 5, 2025Updated 3 months ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆83Jan 8, 2025Updated last year
- Computational Chemistry Workflows☆56Jul 19, 2022Updated 3 years ago
- An implementation of the Solubility Forecast Index (SFI)☆24Oct 6, 2025Updated 4 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
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆20Oct 2, 2024Updated last year
- Fully automated high-throughput MD pipeline☆89Feb 13, 2026Updated 2 weeks ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆61Dec 17, 2025Updated 2 months ago
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆146Feb 3, 2026Updated 3 weeks ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆13Jul 26, 2023Updated 2 years ago