joeymach / Leveraging-VAE-to-generate-moleculesLinks
VAE for generating valid SMILES molecules
☆15Updated 3 years ago
Alternatives and similar repositories for Leveraging-VAE-to-generate-molecules
Users that are interested in Leveraging-VAE-to-generate-molecules are comparing it to the libraries listed below
Sorting:
- Molecular vectorization and batch generation☆50Updated 4 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.☆49Updated 2 months ago
- COVID-19 Drug Design using Generative RNN-LSTM☆14Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆28Updated 6 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Updated 5 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 4 years ago
- ☆46Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- A Python implementation for training a neural network for predicting drug-protein interactions using Keras and Tensorflow☆18Updated 7 years ago
- Generative Adversarial Network: Optimization in Targeted Design☆14Updated 3 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆69Updated last year
- JAEGER is a deep generative approach for small-molecule design☆29Updated 3 years ago
- Generative Tensorial Reinforcement Learning (GENTRL) model☆12Updated 5 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- ☆31Updated 7 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards☆24Updated last year
- ☆12Updated 3 years ago
- Smash molecule and obtain significant fragments☆18Updated 4 years ago
- Speed virtual screening by 50X☆94Updated 2 years ago
- Ligand bioactivity prediction☆58Updated 11 months ago
- A Python wrapper for alvaDesc software☆10Updated 9 months ago
- ☆31Updated 5 years ago
- ☆31Updated 3 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- De Novo Drug Design with RNNs and Transformers☆146Updated 7 months ago