Speed virtual screening by 50X
☆100Mar 24, 2023Updated 3 years ago
Alternatives and similar repositories for D2
Users that are interested in D2 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆57Nov 24, 2022Updated 3 years ago
- Official repository for the Deep Docking protocol☆131Nov 30, 2023Updated 2 years ago
- ☆11Oct 3, 2026Updated last month
- ☆43Apr 21, 2022Updated 4 years ago
- Computational Analysis of Novel Drug Opportunities☆44Jul 23, 2026Updated 3 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.
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 5 years ago
- AI-powered Virtual Screening☆92Jun 23, 2023Updated 3 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- ☆17Mar 11, 2023Updated 3 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Oct 30, 2023Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆12Feb 22, 2022Updated 4 years ago
- ☆24Jul 27, 2021Updated 5 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆46Jul 23, 2023Updated 3 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 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.
- active learning for accelerated high-throughput virtual screening☆215Jun 15, 2024Updated 2 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- blogpost notebooks☆20Aug 18, 2020Updated 6 years ago
- A deep learning framework for molecular docking☆1,019Oct 30, 2026Updated last week
- ☆37Oct 20, 2022Updated 4 years ago
- 3D ligand-based pharmacophore modeling☆56Apr 18, 2026Updated 6 months ago
- Python API for Pharmer☆12Jun 14, 2019Updated 7 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆18Nov 20, 2025Updated 11 months 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆180Apr 22, 2022Updated 4 years ago
- ☆101Feb 24, 2025Updated last year
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆18Jun 27, 2023Updated 3 years ago
- ☆15Jul 5, 2022Updated 4 years ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆73Jul 7, 2026Updated 4 months ago
- ☆43Jan 1, 2024Updated 2 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆77Jan 21, 2024Updated 2 years ago
- Binding Affinity Prediction using Deep learning models☆12Jun 9, 2021Updated 5 years 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.
- Boosting Docking-Based Virtual Screening with Deep Learning☆33Apr 2, 2020Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Dec 26, 2022Updated 3 years ago
- Uni-Dock-Benchmarks contains a curated collection of datasets and benchmarking tests for evaluating the performance and accuracy of the U…☆18Feb 11, 2026Updated 8 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆136Mar 16, 2023Updated 3 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆13Mar 29, 2021Updated 5 years ago
- ☆77Sep 19, 2022Updated 4 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Oct 2, 2026Updated last month