XuhanLiu / DrugExLinks
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
☆213Updated 2 years ago
Alternatives and similar repositories for DrugEx
Users that are interested in DrugEx are comparing it to the libraries listed below
Sorting:
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆147Updated 8 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆242Updated 3 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- active learning for accelerated high-throughput virtual screening☆187Updated last year
- Moleculenet.ai Datasets And Splits☆102Updated 4 years ago
- ☆357Updated 2 months ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆185Updated 3 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆320Updated last week
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆179Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆325Updated 4 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆158Updated last month
- ☆163Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- Code complementing our manuscript on the prediction of chemical reaction yields (https://iopscience.iop.org/article/10.1088/2632-2153/abc…☆122Updated 2 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆321Updated last year
- Awesome De novo drugs design papers☆88Updated last year
- ☆127Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆242Updated 2 months ago
- Template-free prediction of organic reaction outcomes☆154Updated 5 years ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆207Updated 2 years ago
- Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation☆304Updated last year
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆239Updated 2 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…☆178Updated 3 years ago
- CReM: chemically reasonable mutations framework☆236Updated last month
- MCMG_V1☆75Updated 2 years ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆211Updated 3 years ago
- machine learning, molecular descriptor☆116Updated 2 years ago
- ☆136Updated 4 years ago