Kinase–drug binding prediction with calibrated uncertainty quantification
☆23Jan 23, 2024Updated 2 years ago
Alternatives and similar repositories for KDBNet
Users that are interested in KDBNet are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Sep 19, 2025Updated 6 months ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Jun 10, 2023Updated 2 years ago
- ☆13Jul 24, 2023Updated 2 years ago
- Pytorch Implementation of the original DeepDTA paper (https://github.com/hkmztrk/DeepDTA/)☆13Dec 3, 2024Updated last year
- The code for NeurIPS 2023 paper DSR☆14Oct 8, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- The Shifted and The Overlooked: A Task-oriented Investigation of User-GPT Interactions (EMNLP 2023))☆13Dec 21, 2023Updated 2 years ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆20Nov 14, 2024Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- Kincore-Standalone2 - Python3 code for calculating the conformational state of typical protein kinases☆17Sep 18, 2023Updated 2 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆32Jul 29, 2025Updated 8 months ago
- Diffusion-based generative drug-like molecular editing with chemical natural language☆18Dec 22, 2024Updated last year
- Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein …☆16Sep 13, 2025Updated 6 months ago
- Active learning applied to Pd-catalyzed C-N couplings.☆14Feb 21, 2025Updated last year
- FABind: Fast and Accurate Protein-Ligand Binding (NeurIPS 2023)☆141Jul 16, 2025Updated 8 months ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- code for SeqDance/ESMDance, biophysics-informed protein language models☆58Jan 28, 2026Updated 2 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 9 months ago
- ☆39Jun 3, 2024Updated last year
- ☆13Jun 7, 2024Updated last year
- GatorAffinity: Boosting Protein-Ligand Binding Affinity Prediction with Large-Scale Synthetic Structural Data☆28Dec 5, 2025Updated 4 months ago
- ☆22Sep 24, 2022Updated 3 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆32May 6, 2024Updated last year
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Jul 13, 2023Updated 2 years ago
- ESM-driven Pocket Cross Similarity☆15Aug 11, 2025Updated 8 months ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- ☆17Nov 14, 2022Updated 3 years ago
- Leveraging protein-language models for virtual screening☆22Jun 5, 2024Updated last year
- Deep Learning model for protein and ligand complex structure prediction from sequences and SMILES☆12Oct 31, 2023Updated 2 years ago
- Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing☆90Dec 4, 2023Updated 2 years ago
- Repository for the EMNLP 2023 Demo Paper "Reaction Miner: An Integrated System for Chemical Reaction Extraction from Textual Data"☆19Jan 27, 2025Updated last year
- ☆13Nov 26, 2024Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated last year
- Clusters protein chains based on CA distance difference☆16Mar 18, 2026Updated 3 weeks ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Sep 13, 2022Updated 3 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆14Jul 7, 2024Updated last year
- ☆19Sep 4, 2025Updated 7 months ago
- SurfGen: Learning on Topological Surface and Geometric Structure for 3D Molecular Generation☆76Nov 23, 2024Updated last year
- Diffusion model based protein-ligand flexible docking method☆118Oct 30, 2024Updated last year
- ☆39Jun 24, 2024Updated last year
- ☆18Aug 28, 2023Updated 2 years ago
- ☆11Sep 22, 2021Updated 4 years ago