PaccMann / paccmann_chemistryLinks
Generative models of chemical data for PaccMann^RL
☆13Updated 2 years ago
Alternatives and similar repositories for paccmann_chemistry
Users that are interested in paccmann_chemistry are comparing it to the libraries listed below
Sorting:
- Python API for Pharmer☆12Updated 6 years ago
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆22Updated last year
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated last year
- ☆22Updated 2 years ago
- DeepDelta is a pairwise deep learning approach based on Chemprop that processes two molecules simultaneously and learns to predict proper…☆48Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆25Updated 3 years ago
- ☆11Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆12Updated 5 years ago
- cime public repository☆33Updated 3 years ago
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆24Updated 2 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ChEMBL Similarity Search☆17Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 10 months ago
- Snippets for common computer-aided drug design tasks☆10Updated 8 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Updated 3 years ago
- Subpocket-based fingerprint for kinase pocket comparison☆33Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- ☆28Updated 2 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated last week