Integrated physics-based and ligand-based modeling.
☆70Oct 27, 2025Updated 4 months ago
Alternatives and similar repositories for combind
Users that are interested in combind are comparing it to the libraries listed below
Sorting:
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Conformer multi-instance machine Learning☆60Sep 29, 2025Updated 5 months ago
- ATOM3D: tasks on molecules in three dimensions☆318Mar 2, 2023Updated 3 years ago
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆156Nov 3, 2025Updated 4 months ago
- ☆11Sep 2, 2024Updated last year
- ☆27Oct 30, 2023Updated 2 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Feb 20, 2023Updated 3 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Aug 20, 2021Updated 4 years ago
- Structure-aware PRotein ligand INTeraction (SPRINT) is a ultrafast deep learning framework for drug-target interaction prediction.☆15Feb 19, 2026Updated last month
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- Code and data used in https://doi.org/10.1101/2021.08.01.454656☆54May 2, 2022Updated 3 years ago
- ☆244May 22, 2023Updated 2 years ago
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆186Feb 7, 2022Updated 4 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆45Dec 22, 2022Updated 3 years ago
- ☆80Feb 26, 2024Updated 2 years ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆141Nov 10, 2025Updated 4 months ago
- ☆31Feb 22, 2022Updated 4 years ago
- A Python library for structural cheminformatics☆104Nov 18, 2025Updated 4 months ago
- MD trajectory analysis using protein-ligand Interaction Fingerprints☆76Sep 23, 2025Updated 5 months ago
- NeuralPLexer: State-specific protein-ligand complex structure prediction with a multi-scale deep generative model☆326Oct 6, 2025Updated 5 months ago
- SE(3)-equivariant point cloud networks for virtual screening☆24Apr 29, 2023Updated 2 years ago
- Open source code for TankBind. Galixir Tenchnologies☆176Nov 1, 2023Updated 2 years ago
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 2 years ago
- Protein surface topographical mapping tool☆30Aug 17, 2023Updated 2 years ago
- Generate images of molecules and their properties for use in presentations and reports☆44Jul 21, 2022Updated 3 years ago
- A repo for analysis of ensembles of protein-ligand complexes☆30Mar 11, 2026Updated last week
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 4 months ago
- ☆35Mar 8, 2024Updated 2 years ago
- ☆67Jul 28, 2020Updated 5 years ago
- ☆17Sep 14, 2022Updated 3 years ago
- Open Drug Discovery Toolkit☆462Dec 13, 2022Updated 3 years ago
- ☆32Mar 19, 2023Updated 3 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆201Feb 12, 2023Updated 3 years ago
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆23Sep 8, 2020Updated 5 years ago
- ☆166Mar 14, 2024Updated 2 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Jun 22, 2018Updated 7 years ago