jaechanglim / molecule-generatorLinks
Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks
☆29Updated 6 years ago
Alternatives and similar repositories for molecule-generator
Users that are interested in molecule-generator are comparing it to the libraries listed below
Sorting:
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆56Updated 2 years ago
- ☆55Updated last year
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- ☆25Updated 5 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆37Updated 4 years ago
- ☆42Updated 3 years ago
- Ligand bioactivity prediction☆58Updated last year
- graph generative model for molecule☆39Updated 5 years ago
- 3D ligand-based pharmacophore modeling☆50Updated 3 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Open-source tool for synthons-based library design.☆81Updated 7 months ago
- ☆46Updated 4 years ago
- Tools to train synthesis prediction models☆27Updated last year
- ☆76Updated 2 years ago
- ☆31Updated 5 years ago
- Code for training machine learning model for reaction condition prediction☆45Updated 5 years ago
- A platform for systematic ADME evaluation of drug molecules, thereby accelerating the drug discovery process.☆73Updated last year
- The graph-convolutional neural network for pka prediction☆82Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆61Updated 5 months ago
- Supporting code for the paper "Bidirectional Molecule Generation with Recurrent Neural Networks" (J. Chem. Inf. 2020, 60, 3).☆51Updated 5 years ago
- Thompson Sampling☆73Updated 3 months ago
- ☆17Updated 2 years ago
- Kinase-focused fragment library☆65Updated this week
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.☆49Updated 5 years ago
- AutoGrow4 is an open-source program for semi-automated computer-aided drug discovery. It uses a genetic algorithm to evolve predicted lig…☆48Updated this week
- ☆25Updated 3 years ago