XuhanLiu / DrugEx
Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology
☆203Updated last year
Alternatives and similar repositories for DrugEx:
Users that are interested in DrugEx are comparing it to the libraries listed below
- De Novo Drug Design with RNNs and Transformers☆133Updated 2 months ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆187Updated last year
- Deep generative models of 3D grids for structure-based drug discovery☆229Updated last year
- Molecular optimization by capturing chemist’s intuition using the Seq2Seq with attention and the Transformer☆147Updated last year
- active learning for accelerated high-throughput virtual screening☆172Updated 8 months ago
- ☆346Updated last year
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆320Updated 3 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆387Updated 2 weeks ago
- Moleculenet.ai Datasets And Splits☆94Updated 3 years ago
- ScaffoldGraph is an open-source cheminformatics library, built using RDKit and NetworkX, for the generation and analysis of scaffold netw…☆175Updated 3 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆281Updated last year
- ☆159Updated 2 years ago
- ☆121Updated 2 years ago
- Interactive molecule viewer for 2D structures☆217Updated last year
- CReM: chemically reasonable mutations framework☆216Updated 2 months ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆227Updated 2 years ago
- 💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)☆186Updated 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…☆167Updated 3 years ago
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆133Updated 2 weeks ago
- Reaction fingerprints, atlases and classification. Code complementing our Nature Machine Intelligence publication on "Mapping the space o…☆171Updated 3 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆244Updated 3 months ago
- MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)☆198Updated 2 years ago
- AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.☆412Updated last week
- ☆135Updated last year
- Deep Reinforcement Learning for de-novo Drug Design☆354Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆221Updated last month
- A Python wrapper for PaDEL-Descriptor software☆191Updated last year
- Baselines models for GuacaMol benchmarks☆137Updated last year
- RDKit related blog posts, notebooks, and data.☆127Updated this week
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆191Updated last year