ncats / ld50-multitask
Official repository for multitask deep learning models.
☆19Updated 4 years ago
Alternatives and similar repositories for ld50-multitask:
Users that are interested in ld50-multitask are comparing it to the libraries listed below
- ☆16Updated 2 years ago
- Code available for the quantitative pharmacophores☆11Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- RDKit code for the JCIM article☆16Updated 11 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 4 years ago
- ☆10Updated 5 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- ☆10Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆9Updated 3 years ago
- Python API for Pharmer☆11Updated 5 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- PIDGINv4☆10Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆18Updated last month
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆12Updated 3 years ago
- pains filter using rdktit☆11Updated 9 years ago
- Benchmark interpretation of QSAR models☆15Updated 2 years ago
- Source code accompanying the 'MF-PCBA: Multi-fidelity high-throughput screening benchmarks for drug discovery and machine learning' paper☆25Updated last year
- ☆25Updated 10 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆14Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Applying deep neural networks for retrosynthesis tasks☆36Updated 5 years ago
- faster docking☆19Updated 3 years ago