MorganCThomas / SMILES-RNN
Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation
☆40Updated 2 weeks ago
Related projects ⓘ
Alternatives and complementary repositories for SMILES-RNN
- ☆56Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆29Updated 10 months ago
- 3D ligand-based pharmacophore modeling☆46Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆22Updated 10 months ago
- Thompson Sampling☆55Updated this week
- ☆18Updated last year
- Machine learning accelerated docking screens☆27Updated last month
- ☆25Updated 2 years ago
- ☆33Updated 8 months ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆18Updated 9 months ago
- ☆44Updated 4 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆56Updated 8 months ago
- Reagent prediction with Molecular Transformer. Improvement of data for reaction product prediction in a self-supervised fashion.☆26Updated last month
- Open-source tool for synthons-based library design.☆69Updated last year
- ☆30Updated 7 months ago
- ☆28Updated last week
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 5 months ago
- Computational Chemistry Workflows☆53Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆50Updated last month
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆37Updated 2 weeks ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆45Updated 8 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design☆26Updated last week
- ☆26Updated 7 months ago
- ☆26Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆27Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆31Updated 6 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆28Updated 3 weeks ago
- Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆35Updated last week