Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions
☆18Nov 28, 2023Updated 2 years ago
Alternatives and similar repositories for QEPPI
Users that are interested in QEPPI are comparing it to the libraries listed below
Sorting:
- Pharmacophore Elucidation with Convolutional Neural Networks and Reinforcement Learning☆16Apr 7, 2025Updated 10 months ago
- Bi-Encoder approach for large-scale protein-peptide binding search☆12Jun 14, 2024Updated last year
- Python toolkit for pre- and post-processing of FMO calculations☆15Jan 24, 2026Updated last month
- Interface-aware molecular generative framework for protein-protein interaction modulators☆19Dec 22, 2024Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆20Feb 10, 2023Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Dec 27, 2023Updated 2 years ago
- ML-guided visual inspection for molecular docking☆21Jun 3, 2025Updated 8 months ago
- ☆10Dec 4, 2021Updated 4 years ago
- Application of deep generative model discovers novel and diverse functional peptides against microbial resistance☆11Dec 22, 2022Updated 3 years ago
- A collection of tools that generate and analyse side-chain rotamer libraries☆10Feb 20, 2026Updated last week
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Oct 16, 2023Updated 2 years ago
- ☆25Dec 6, 2025Updated 2 months ago
- Explicit crosslinks in AlphaFold 3☆23Mar 17, 2025Updated 11 months ago
- ☆20Jan 31, 2023Updated 3 years ago
- ☆29Oct 29, 2023Updated 2 years ago
- ☆11Sep 2, 2024Updated last year
- Code for training a language model reaction predictor. (To accompany our paper on the OOD evaluation of reaction predictors).☆12Jan 13, 2025Updated last year
- ☆12Jun 14, 2022Updated 3 years ago
- ☆13Dec 5, 2024Updated last year
- ☆20Aug 5, 2025Updated 6 months ago
- PairMap: An Intermediate Insertion Approach for Improving the Accuracy of Relative Free Energy Perturbation Calculations for Distant Comp…☆16Oct 23, 2025Updated 4 months ago
- Python based Graphical User Interface for generating input files for and running molecular dynamic simulation.☆10Aug 27, 2024Updated last year
- ☆12Jul 5, 2024Updated last year
- ☆15Apr 30, 2025Updated 10 months ago
- A new python package to visualize molecules in dots hover☆13Feb 15, 2024Updated 2 years ago
- ☆11Mar 16, 2024Updated last year
- Coming Soon...☆10Mar 14, 2022Updated 3 years ago
- EdgeSHAPer: Bond-Centric Shapley Value-Based Explanation Method for Graph Neural Networks☆27Aug 6, 2025Updated 6 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆27Oct 15, 2021Updated 4 years ago
- ☆11May 3, 2025Updated 9 months ago
- ☆13Nov 1, 2023Updated 2 years ago
- ☆13Jul 7, 2024Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Aug 5, 2025Updated 6 months ago
- A bridge between Biotite and OpenMM☆15Mar 16, 2025Updated 11 months ago
- ☆14Sep 27, 2024Updated last year
- ☆11Mar 9, 2024Updated last year
- ☆12Apr 4, 2025Updated 10 months ago
- ☆14Oct 16, 2022Updated 3 years ago
- A molecule generative model used interaction fingerprint (docking pose) as constraints.☆15Feb 13, 2022Updated 4 years ago