pcko1 / Deep-Drug-CoderLinks
A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.
☆188Updated 2 years ago
Alternatives and similar repositories for Deep-Drug-Coder
Users that are interested in Deep-Drug-Coder are comparing it to the libraries listed below
Sorting:
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆182Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- ChEMBL database structure pipelines☆207Updated 9 months ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆148Updated 2 years ago
- ☆126Updated 2 years ago
- Comprehensive library for fast, GPU accelerated molecular gridding for deep learning workflows☆154Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆421Updated this week
- active learning for accelerated high-throughput virtual screening☆184Updated last year
- A Python package for molecular docking with an extensive, highly-curated dataset and a set of realistic benchmark tasks for drug discover…☆172Updated 2 months ago
- ☆165Updated 3 years ago
- ☆355Updated last month
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆164Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 7 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆178Updated 3 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆209Updated 2 years ago
- Baselines models for GuacaMol benchmarks☆140Updated last year
- An automated scoring function to facilitate and standardize the evaluation of goal-directed generative models for de novo molecular desig…☆188Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆236Updated last month
- machine learning, molecular descriptor☆115Updated 2 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆314Updated 3 weeks ago
- De Novo Drug Design with RNNs and Transformers☆141Updated 6 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆240Updated 3 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆147Updated 11 months ago
- The MinHashed Atom Pair fingerprint of radius 2☆115Updated 2 years ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆119Updated 2 years ago
- CReM: chemically reasonable mutations framework☆237Updated this week
- A curated list of resources for machine learning for small-molecule drug discovery☆222Updated last year
- MoleculeKit: Your favorite molecule manipulation kit☆223Updated this week