XuhanLiu / DrugExLinks
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
☆214Updated 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…☆186Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆149Updated 8 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆243Updated 3 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆231Updated 2 years ago
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆149Updated 2 years ago
- ☆164Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆186Updated 3 years ago
- Baselines models for GuacaMol benchmarks☆141Updated last year
- active learning for accelerated high-throughput virtual screening☆190Updated last year
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆332Updated last year
- Moleculenet.ai Datasets And Splits☆103Updated 4 years ago
- ☆360Updated 3 months ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆265Updated 9 months ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆184Updated 4 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆326Updated 4 years ago
- RXNMapper: Unsupervised attention-guided atom-mapping. Code complementing our Science Advances publication on "Extraction of organic chem…☆324Updated 3 weeks ago
- Awesome De novo drugs design papers☆89Updated last year
- MCMG_V1☆75Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆193Updated 2 years ago
- ☆128Updated 2 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆243Updated 3 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…☆180Updated 3 years ago
- machine learning, molecular descriptor☆117Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆240Updated 2 years ago
- A Python wrapper for PaDEL-Descriptor software☆211Updated 3 months ago
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆207Updated 2 years ago
- Software package for computer aided synthesis planning☆235Updated last year
- Interactive molecule viewer for 2D structures☆223Updated this week
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆212Updated 3 years ago
- ☆138Updated 4 years ago