Official repository for the review article "Modeling protein–ligand interactions for drug discovery in the era of deep learning."
☆54Jun 23, 2026Updated last month
Alternatives and similar repositories for awesome-protein-ligand-interactions
Users that are interested in awesome-protein-ligand-interactions are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Collection of papers for Molecular Representation using AI☆38Feb 21, 2026Updated 5 months ago
- ☆17Dec 25, 2025Updated 7 months ago
- ☆15Aug 8, 2025Updated last year
- Platforms to predict reactivity for substitution reactions.☆23May 8, 2021Updated 5 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Sep 27, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Codes for our paper "Programming Biomolecular Interactions with All-Atom Generative Model"☆88Jun 6, 2026Updated 2 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆242Mar 22, 2026Updated 4 months ago
- Official implementation for LigUnity: Hierarchical affinity landscape navigation through learning a shared pocket-ligand space.☆62Mar 30, 2026Updated 4 months ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆242Jan 26, 2026Updated 6 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆302Dec 23, 2025Updated 7 months ago
- An official implementation of "Directed Chemical Evolution via Navigating Molecular Encoding Space.", which is a foundational model to br…☆43Feb 3, 2026Updated 6 months ago
- ☆40Feb 20, 2026Updated 5 months ago
- Code available for the quantitative pharmacophores☆13Sep 7, 2022Updated 3 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆41Jun 6, 2025Updated last year
- 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.
- PDD: Awesome Phenotypic Drug Discovery☆41Oct 17, 2025Updated 9 months ago
- design pipeline for protein, nucleic acid, and small molecule☆44Mar 5, 2026Updated 5 months ago
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆226Apr 13, 2026Updated 3 months ago
- ☆20May 25, 2026Updated 2 months ago
- A universal structure-directed lead optimization☆77Jan 30, 2026Updated 6 months ago
- Synthesis-oriented GFlowNets on a large action space: "Generative Flows on Synthetic Pathway for Drug Design" (ICLR 2025)☆38Apr 6, 2026Updated 4 months ago
- A graph-based workflow manager for computational chemistry pipelines☆82Feb 18, 2026Updated 5 months ago
- Plausibility checks for generated molecule poses.☆397Mar 7, 2026Updated 5 months ago
- ☆25Mar 9, 2026Updated 5 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- ☆24Aug 18, 2025Updated 11 months ago
- Versatile Molecular Editing via Multimodal and Group-optimized Generative Learning☆25May 22, 2025Updated last year
- A meticulously curated resource list focused on computational methods for drug discovery.☆139Jul 30, 2026Updated last week
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Mar 16, 2023Updated 3 years ago
- KERMT is a pretrained graph neural network model for molecular property prediction.☆94Updated this week
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆50Jun 5, 2026Updated 2 months ago
- ☆14May 15, 2024Updated 2 years ago
- Official Bioclaw Skills (bioskills) Library for Bioinformatics and Omics Workflows☆25Apr 13, 2026Updated 3 months ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆27Sep 2, 2025Updated 11 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆13Dec 29, 2022Updated 3 years ago
- Generic Machine Learning Potential for Accelerating Transition State Search in Organic Synthesis.☆16Mar 29, 2026Updated 4 months ago
- Codes for our paper "UniMoMo: Unified Generative Modeling of 3D Molecules for De Novo Binder Design" (ICML 2025)☆99Dec 7, 2025Updated 8 months ago
- MDPath - A tool for calculating allosteric communication pathways in proteins by analyzing the mutual information of residue dihedral ang…☆31Jul 27, 2026Updated 2 weeks ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆58Jul 5, 2026Updated last month
- Official repository for MolCRAFT series☆159Oct 27, 2025Updated 9 months ago
- ☆28Dec 13, 2023Updated 2 years ago