☆34Feb 28, 2022Updated 4 years ago
Alternatives and similar repositories for DTI_PDBbind
Users that are interested in DTI_PDBbind are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PIGNet source code☆58Feb 13, 2022Updated 4 years ago
- ☆68Jul 28, 2020Updated 6 years ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 4 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Dec 7, 2021Updated 4 years ago
- ☆12Nov 16, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Integrated physics-based and ligand-based modeling.☆70Oct 27, 2025Updated last year
- Fusion models for Atomic and molecular STructures (FAST)☆92Jul 11, 2023Updated 3 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…☆194Feb 7, 2022Updated 4 years ago
- Identifying amino acids important to AlphaFold!☆11Oct 20, 2026Updated last week
- MONN: a Multi-Objective Neural Network for Predicting Pairwise Non-Covalent Interactions and Binding Affinities between Compounds and Pro…☆106Oct 6, 2020Updated 6 years ago
- ☆20Oct 26, 2024Updated 2 years ago
- graph generative model for molecule☆42Dec 17, 2019Updated 6 years ago
- github for "Molecular generative model based on conditional variational autoencoder for de novo molecular design"☆109Mar 20, 2022Updated 4 years ago
- galaxydock_dl for public☆11Dec 22, 2024Updated last year
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆206Feb 12, 2023Updated 3 years ago
- [ICLR 2024] ProFSA: Self-supervised Pocket Pretraining via Protein Fragment-Surroundings Alignment☆24Jun 3, 2024Updated 2 years ago
- ☆11Sep 2, 2024Updated 2 years ago
- ☆17Jan 5, 2024Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆31Jun 30, 2025Updated last year
- This repository contains the implementation of a novel machine learning classifier trained on the Dataset of Congruent Inhibitors and Dec…☆22Sep 8, 2020Updated 6 years ago
- ☆20Jul 3, 2024Updated 2 years ago
- ☆10Aug 28, 2024Updated 2 years ago
- A deep learning framework for deubiquitnase-substrate interaction identification☆13Jul 31, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Implementation of ICML2023 paper : Coarse-to-Fine: a Hierarchical Diffusion Model for Molecule Generation in 3D☆51Jul 17, 2023Updated 3 years ago
- a protein descriptor for site prediction☆16Aug 9, 2019Updated 7 years ago
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆18Sep 13, 2025Updated last year
- Implementation of GEFA: Early Fusion Approach in Drug-Target Affinity Prediction☆22Sep 30, 2020Updated 6 years ago
- ☆11Jan 31, 2026Updated 9 months ago
- ☆11Jun 18, 2023Updated 3 years ago
- ☆28Oct 30, 2023Updated 3 years ago
- PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms☆58Mar 9, 2023Updated 3 years ago
- Evolutionary algorithm for the optimization of molecular properties.☆62Feb 24, 2026Updated 8 months ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆102Feb 14, 2024Updated 2 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆72Apr 5, 2021Updated 5 years ago
- ☆12Dec 6, 2025Updated 10 months ago
- [ICLR 2024] "Latent 3D Graph Diffusion" by Yuning You, Ruida Zhou, Jiwoong Park, Haotian Xu, Chao Tian, Zhangyang Wang, Yang Shen☆56Jun 20, 2024Updated 2 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆36Jul 29, 2025Updated last year
- ☆13Mar 9, 2022Updated 4 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago