The Databases for Drug Discovery (DDD)
☆146Nov 15, 2018Updated 7 years ago
Alternatives and similar repositories for Database-Resources-for-Drug-Discovery
Users that are interested in Database-Resources-for-Drug-Discovery are comparing it to the libraries listed below
Sorting:
- A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.…☆202Sep 7, 2023Updated 2 years ago
- A high throughput automated drug discovery pipeline.☆29Mar 16, 2018Updated 7 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Nov 16, 2020Updated 5 years ago
- ☆14Sep 1, 2022Updated 3 years ago
- This is an updated version of the MolecularTransformer of Schwaller et. al.☆14Jan 17, 2022Updated 4 years ago
- Open Drug Discovery Toolkit☆458Dec 13, 2022Updated 3 years ago
- Tutorial on the usage of Rdkit, Pandas, sklearn, machine learning, descriptor calculation, etc.. in the context of bioactivity predictive…☆14Sep 28, 2014Updated 11 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆13Dec 18, 2019Updated 6 years ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆14May 7, 2024Updated last year
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆77Jun 20, 2024Updated last year
- ☆100Apr 28, 2020Updated 5 years ago
- A convolutional neural network for classifying binding pockets based on spatial and chemical information extracted from the pockets.☆105Feb 25, 2021Updated 5 years ago
- Open Drug Metabolism & PharmacoKinetics (OpenDMPK) is an open source data resource and toolkit for predicting drug metabolism and pharmac…☆26Dec 31, 2021Updated 4 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆235Mar 10, 2023Updated 2 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆115Jul 25, 2024Updated last year
- ☆13Dec 5, 2024Updated last year
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Sep 24, 2020Updated 5 years ago
- 🔍 Fit3D - An application for template-based detection of small structural motifs in protein structures and macromolecular structure data…☆11Oct 16, 2018Updated 7 years ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Feb 7, 2026Updated last month
- ☆20Jun 10, 2024Updated last year
- ChEMBL Similarity Search☆18Nov 28, 2020Updated 5 years ago
- SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction☆20Jan 8, 2020Updated 6 years ago
- // PROJECT PAUSED FOR NOW (lack of capacity) // Protein cavity identification and automatic subpocket decomposition☆45Jul 23, 2023Updated 2 years ago
- Source code for "A novel methodology on distributed representations of proteins using their interacting ligands"☆27Feb 23, 2020Updated 6 years ago
- GaudiMM: A modular optimization platform for molecular design☆32May 10, 2024Updated last year
- ☆20Sep 25, 2020Updated 5 years ago
- The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in …☆144Feb 27, 2026Updated last week
- Literature of deep learning for graphs in Chemistry and Biology☆202Dec 10, 2020Updated 5 years ago
- pythonic interface to virtual screening software☆92Sep 4, 2025Updated 6 months ago
- Source code and data files for "PEMT: A patent enrichment tool with applicability in drug discovery"☆16Jan 27, 2025Updated last year
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Mar 20, 2023Updated 2 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- Deep Reinforcement Learning for de-novo Drug Design☆367Dec 8, 2021Updated 4 years ago
- Information sharing portal about nCov/SARS/MERS for drug discovery☆38Oct 8, 2024Updated last year
- 3D pharmacophore signatures and fingerprints☆111May 8, 2025Updated 10 months ago
- Learning protein representation for rigid-body docking☆22Nov 2, 2019Updated 6 years ago
- In Silico Prediction of Novel Therapeutic Targets Using Gene – Disease Association Data☆18Jan 19, 2018Updated 8 years ago
- A package for MD, Docking and Machine learning drug discovery pipeline☆45Aug 30, 2020Updated 5 years ago